Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- Phenyl acetate -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.2795 -1.44481 0.28563 C -0.88832 -1.47139 0.1896 C -0.20517 -0.31258 -0.17513 C -0.88737 0.87247 -0.45072 C -2.27921 0.88521 -0.34641 C -2.97885 -0.26603 0.02027 H -2.81431 -2.3473 0.56848 H -0.32372 -2.37697 0.38812 H -0.34314 1.76571 -0.72944 H -2.81739 1.80568 -0.5555 H -4.06219 -0.24467 0.09731 O 1.17791 -0.44421 -0.32755 C 2.04055 0.49729 0.17151 O 1.70157 1.49357 0.75995 C 3.46144 0.08551 -0.12921 H 4.14611 0.841 0.25716 H 3.59972 -0.02816 -1.20939 H 3.67763 -0.88429 0.33082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279499 -1.444808 0.285630 2 6 0 -0.888323 -1.471388 0.189600 3 6 0 -0.205172 -0.312580 -0.175134 4 6 0 -0.887374 0.872474 -0.450717 5 6 0 -2.279209 0.885211 -0.346413 6 6 0 -2.978847 -0.266035 0.020268 7 1 0 -2.814312 -2.347304 0.568483 8 1 0 -0.323720 -2.376973 0.388124 9 1 0 -0.343136 1.765705 -0.729436 10 1 0 -2.817391 1.805677 -0.555500 11 1 0 -4.062185 -0.244670 0.097307 12 8 0 1.177912 -0.444208 -0.327546 13 6 0 2.040553 0.497293 0.171509 14 8 0 1.701569 1.493574 0.759949 15 6 0 3.461442 0.085515 -0.129210 16 1 0 4.146111 0.841002 0.257161 17 1 0 3.599719 -0.028164 -1.209391 18 1 0 3.677630 -0.884293 0.330821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394739 0.000000 3 C 2.407711 1.393758 0.000000 4 C 2.801788 2.429753 1.394884 0.000000 5 C 2.414222 2.788447 2.401181 1.395796 0.000000 6 C 1.396070 2.419058 2.780939 2.427404 1.396179 7 H 1.086522 2.149468 3.391264 3.888294 3.401841 8 H 2.168988 1.085483 2.143136 3.402980 3.873672 9 H 3.884232 3.408905 2.155355 1.082470 2.161101 10 H 3.400365 3.875001 3.384580 2.146348 1.086561 11 H 2.157260 3.403932 3.867219 3.409951 2.156971 12 O 3.651147 2.364713 1.397669 2.452393 3.703971 13 C 4.737893 3.529072 2.412331 3.016734 4.367959 14 O 4.970711 3.977919 2.787873 2.924740 4.176211 15 C 5.955870 4.630988 3.688449 4.431126 5.800153 16 H 6.820132 5.540509 4.522311 5.083115 6.453759 17 H 6.229540 4.917580 3.953199 4.639045 6.011720 18 H 5.983611 4.605708 3.957145 4.953412 6.250898 6 7 8 9 10 6 C 0.000000 7 H 2.158539 0.000000 8 H 3.411903 2.497290 0.000000 9 H 3.411304 4.970729 4.290816 0.000000 10 H 2.156286 4.302394 4.960180 2.480683 0.000000 11 H 1.086284 2.490033 4.313631 4.307719 2.485879 12 O 4.175089 4.512482 2.550032 2.712715 4.590903 13 C 5.079362 5.640836 3.728018 2.846497 5.083309 14 O 5.054666 5.931457 4.384197 2.544237 4.716865 15 C 6.451609 6.766866 4.545210 4.202158 6.524142 16 H 7.214339 7.662226 5.509257 4.688474 7.076820 17 H 6.696729 7.048336 4.843793 4.358260 6.705956 18 H 6.692337 6.658993 4.271086 4.930841 7.085675 11 12 13 14 15 11 H 0.000000 12 O 5.261078 0.000000 13 C 6.148124 1.370996 0.000000 14 O 6.056522 2.282950 1.205714 0.000000 15 C 7.534275 2.352542 1.509609 2.422888 0.000000 16 H 8.281327 3.286921 2.135146 2.579619 1.090328 17 H 7.775546 2.610726 2.148020 3.130010 1.094913 18 H 7.769709 2.622157 2.148065 3.121413 1.094940 16 17 18 16 H 0.000000 17 H 1.790187 0.000000 18 H 1.789286 1.763882 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475686 -1.077121 0.275603 2 6 0 -1.108658 -1.319377 0.142017 3 6 0 -0.255685 -0.266576 -0.184490 4 6 0 -0.744432 1.024406 -0.384971 5 6 0 -2.114175 1.252692 -0.243770 6 6 0 -2.982175 0.209864 0.085475 7 1 0 -3.142745 -1.896556 0.528758 8 1 0 -0.692672 -2.312163 0.282035 9 1 0 -0.069478 1.832997 -0.634690 10 1 0 -2.501896 2.256497 -0.394314 11 1 0 -4.046561 0.399055 0.191788 12 8 0 1.085527 -0.608214 -0.379199 13 6 0 2.096605 0.157320 0.141673 14 8 0 1.932124 1.163145 0.785885 15 6 0 3.427615 -0.458900 -0.215547 16 1 0 4.231236 0.157309 0.188549 17 1 0 3.526246 -0.537301 -1.303187 18 1 0 3.494215 -1.473131 0.191630 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6644241 0.8094508 0.6991795 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -4.678368564491 -2.035464414494 0.520814832443 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.678368564491 -2.035464414494 0.520814832443 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.678368564491 -2.035464414494 0.520814832443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.678368564491 -2.035464414494 0.520814832443 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.095060852511 -2.493261627164 0.268372962205 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.095060852511 -2.493261627164 0.268372962205 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.095060852511 -2.493261627164 0.268372962205 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.095060852511 -2.493261627164 0.268372962205 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.483175310379 -0.503754836887 -0.348634755194 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.483175310379 -0.503754836887 -0.348634755194 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.483175310379 -0.503754836887 -0.348634755194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.483175310379 -0.503754836887 -0.348634755194 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.406772848783 1.935847119247 -0.727490079387 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.406772848783 1.935847119247 -0.727490079387 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.406772848783 1.935847119247 -0.727490079387 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.406772848783 1.935847119247 -0.727490079387 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.995210994711 2.367244770546 -0.460658336535 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.995210994711 2.367244770546 -0.460658336535 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.995210994711 2.367244770546 -0.460658336535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.995210994711 2.367244770546 -0.460658336535 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -5.635493439038 0.396586235872 0.161523758539 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -5.635493439038 0.396586235872 0.161523758539 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -5.635493439038 0.396586235872 0.161523758539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -5.635493439038 0.396586235872 0.161523758539 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.938927861929 -3.583972101842 0.999208165927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.938927861929 -3.583972101842 0.999208165927 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.308961181143 -4.369355179457 0.532968918908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.308961181143 -4.369355179457 0.532968918908 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.131294210823 3.463861687479 -1.199389438951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.131294210823 3.463861687479 -1.199389438951 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.727897397398 4.264160426390 -0.745144761060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.727897397398 4.264160426390 -0.745144761060 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -7.646891515412 0.754104749513 0.362427425731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -7.646891515412 0.754104749513 0.362427425731 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 35 S 6 bf 101 - 101 2.051347991969 -1.149358533234 -0.716582308906 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 36 SP 3 bf 102 - 105 2.051347991969 -1.149358533234 -0.716582308906 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 37 SP 1 bf 106 - 109 2.051347991969 -1.149358533234 -0.716582308906 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 38 D 1 bf 110 - 115 2.051347991969 -1.149358533234 -0.716582308906 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 3.962009169357 0.297292334388 0.267722584292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 40 SP 3 bf 117 - 120 3.962009169357 0.297292334388 0.267722584292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 41 SP 1 bf 121 - 124 3.962009169357 0.297292334388 0.267722584292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 3.962009169357 0.297292334388 0.267722584292 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 43 S 6 bf 131 - 131 3.651185095851 2.198025083574 1.485107536489 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 44 SP 3 bf 132 - 135 3.651185095851 2.198025083574 1.485107536489 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 45 SP 1 bf 136 - 139 3.651185095851 2.198025083574 1.485107536489 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 46 D 1 bf 140 - 145 3.651185095851 2.198025083574 1.485107536489 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 6.477253023742 -0.867195559342 -0.407324444018 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 48 SP 3 bf 147 - 150 6.477253023742 -0.867195559342 -0.407324444018 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 49 SP 1 bf 151 - 154 6.477253023742 -0.867195559342 -0.407324444018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 6.477253023742 -0.867195559342 -0.407324444018 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 7.995877506692 0.297270805860 0.356305430413 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 7.995877506692 0.297270805860 0.356305430413 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 6.663638961251 -1.015352647920 -2.462665728604 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 6.663638961251 -1.015352647920 -2.462665728604 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 6.603109897087 -2.783814275738 0.362129032900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 6.603109897087 -2.783814275738 0.362129032900 0.1612777588D+00 0.1000000000D+01 There are 166 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.8563471493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -460.125548807 A.U. after 15 cycles Convg = 0.5106D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 42 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.49D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 83.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20145 -19.14268 -10.32561 -10.25226 -10.20107 Alpha occ. eigenvalues -- -10.19510 -10.19420 -10.19342 -10.19241 -10.19085 Alpha occ. eigenvalues -- -1.10806 -1.02659 -0.85589 -0.77523 -0.75049 Alpha occ. eigenvalues -- -0.73231 -0.64156 -0.61284 -0.56709 -0.50620 Alpha occ. eigenvalues -- -0.49335 -0.48167 -0.47811 -0.44644 -0.44349 Alpha occ. eigenvalues -- -0.42574 -0.41548 -0.40394 -0.38609 -0.36509 Alpha occ. eigenvalues -- -0.36098 -0.34951 -0.31994 -0.27841 -0.25244 Alpha occ. eigenvalues -- -0.24015 Alpha virt. eigenvalues -- -0.01057 -0.00303 0.01864 0.08733 0.10838 Alpha virt. eigenvalues -- 0.14066 0.14187 0.15733 0.15982 0.17028 Alpha virt. eigenvalues -- 0.17796 0.18764 0.18971 0.23841 0.26339 Alpha virt. eigenvalues -- 0.30036 0.30332 0.33120 0.34718 0.36023 Alpha virt. eigenvalues -- 0.47009 0.50219 0.51093 0.52793 0.54165 Alpha virt. eigenvalues -- 0.55396 0.56291 0.57669 0.58335 0.58946 Alpha virt. eigenvalues -- 0.59524 0.60392 0.61090 0.61615 0.62440 Alpha virt. eigenvalues -- 0.65415 0.65831 0.67811 0.69631 0.74441 Alpha virt. eigenvalues -- 0.75790 0.81993 0.83391 0.83857 0.84073 Alpha virt. eigenvalues -- 0.85140 0.86943 0.88688 0.89504 0.90573 Alpha virt. eigenvalues -- 0.92085 0.94457 0.94628 0.96389 0.99316 Alpha virt. eigenvalues -- 1.02360 1.07614 1.08912 1.09732 1.11895 Alpha virt. eigenvalues -- 1.14360 1.18018 1.20493 1.23941 1.26759 Alpha virt. eigenvalues -- 1.37355 1.40270 1.42268 1.43580 1.44678 Alpha virt. eigenvalues -- 1.47752 1.48828 1.49183 1.50799 1.55448 Alpha virt. eigenvalues -- 1.63813 1.66549 1.73392 1.77207 1.80100 Alpha virt. eigenvalues -- 1.80420 1.81235 1.83307 1.88451 1.91466 Alpha virt. eigenvalues -- 1.93879 1.94031 1.96232 1.97319 1.98767 Alpha virt. eigenvalues -- 2.04989 2.07164 2.11445 2.13471 2.15204 Alpha virt. eigenvalues -- 2.18823 2.20039 2.23216 2.24705 2.29975 Alpha virt. eigenvalues -- 2.30559 2.37713 2.40979 2.42438 2.47419 Alpha virt. eigenvalues -- 2.57120 2.58280 2.62048 2.65544 2.68940 Alpha virt. eigenvalues -- 2.72056 2.73157 2.73885 2.78436 2.82716 Alpha virt. eigenvalues -- 2.96368 3.00866 3.06179 3.23918 3.42023 Alpha virt. eigenvalues -- 4.01562 4.08379 4.08580 4.12375 4.15745 Alpha virt. eigenvalues -- 4.27595 4.33327 4.38845 4.47029 4.74278 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20145 -19.14268 -10.32561 -10.25226 -10.20107 1 1 C 1S 0.00001 0.00000 0.00001 0.00005 -0.00002 2 2S 0.00004 0.00001 0.00006 0.00009 -0.00002 3 2PX 0.00005 0.00000 -0.00005 -0.00008 -0.00001 4 2PY 0.00001 0.00000 0.00001 -0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 6 3S 0.00048 -0.00005 -0.00142 -0.00534 0.00008 7 3PX -0.00009 -0.00001 -0.00068 -0.00173 0.00004 8 3PY 0.00038 -0.00009 -0.00035 -0.00194 0.00015 9 3PZ -0.00005 0.00004 0.00016 0.00058 -0.00001 10 4XX 0.00002 0.00000 -0.00003 0.00010 0.00000 11 4YY 0.00002 0.00000 0.00001 0.00001 0.00000 12 4ZZ 0.00004 0.00000 0.00001 0.00001 -0.00001 13 4XY -0.00001 0.00000 0.00000 0.00001 0.00000 14 4XZ 0.00001 0.00000 0.00001 -0.00002 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00000 -0.00002 0.00446 0.00000 17 2S 0.00018 -0.00001 -0.00012 -0.00047 -0.00001 18 2PX 0.00002 -0.00001 0.00008 -0.00017 0.00001 19 2PY 0.00001 -0.00001 0.00000 -0.00028 0.00001 20 2PZ 0.00000 0.00000 -0.00002 0.00006 0.00001 21 3S -0.00096 0.00018 0.00255 0.00903 0.00017 22 3PX 0.00005 0.00011 -0.00070 -0.00128 -0.00009 23 3PY -0.00126 0.00006 0.00143 0.00524 0.00006 24 3PZ 0.00017 -0.00005 -0.00027 -0.00071 -0.00008 25 4XX -0.00006 -0.00001 0.00001 -0.00046 -0.00001 26 4YY -0.00010 -0.00001 -0.00001 -0.00024 0.00000 27 4ZZ 0.00003 -0.00001 -0.00003 -0.00031 0.00000 28 4XY -0.00003 0.00000 -0.00001 -0.00012 -0.00001 29 4XZ 0.00002 0.00000 -0.00001 0.00006 0.00000 30 4YZ 0.00002 0.00000 -0.00002 0.00003 -0.00001 31 3 C 1S -0.00004 -0.00001 0.00003 0.99294 -0.00003 32 2S 0.00004 -0.00005 0.00001 0.04934 -0.00012 33 2PX 0.00045 -0.00007 0.00002 0.00114 0.00002 34 2PY -0.00015 0.00005 -0.00009 -0.00020 -0.00004 35 2PZ -0.00011 0.00003 -0.00004 -0.00014 -0.00003 36 3S 0.00020 0.00004 -0.00090 -0.01837 0.00096 37 3PX -0.00335 -0.00013 0.00245 0.00793 0.00078 38 3PY 0.00086 0.00035 0.00084 -0.00295 0.00021 39 3PZ 0.00055 0.00007 -0.00012 -0.00086 0.00000 40 4XX 0.00020 -0.00008 0.00027 -0.00838 0.00007 41 4YY 0.00007 -0.00002 0.00003 -0.00887 0.00001 42 4ZZ -0.00004 -0.00001 0.00002 -0.00925 -0.00004 43 4XY -0.00011 0.00006 -0.00004 -0.00018 -0.00003 44 4XZ -0.00005 0.00003 0.00002 -0.00018 -0.00001 45 4YZ 0.00001 0.00001 0.00000 -0.00007 0.00001 46 4 C 1S 0.00002 0.00001 -0.00001 0.00432 0.00000 47 2S 0.00019 0.00001 0.00004 -0.00058 0.00002 48 2PX -0.00002 0.00005 -0.00004 0.00002 -0.00002 49 2PY 0.00002 -0.00001 0.00004 0.00028 0.00001 50 2PZ 0.00000 0.00007 0.00000 -0.00004 -0.00001 51 3S -0.00185 -0.00025 -0.00012 0.01146 -0.00040 52 3PX 0.00107 -0.00022 -0.00062 -0.00287 0.00001 53 3PY 0.00111 0.00021 -0.00055 -0.00532 0.00013 54 3PZ -0.00046 -0.00024 0.00004 0.00151 -0.00001 55 4XX -0.00002 0.00007 -0.00010 -0.00032 -0.00001 56 4YY -0.00008 0.00003 0.00003 -0.00036 -0.00001 57 4ZZ 0.00004 0.00004 -0.00002 -0.00029 -0.00001 58 4XY 0.00001 -0.00001 0.00005 0.00013 0.00002 59 4XZ 0.00002 0.00000 -0.00001 -0.00004 0.00001 60 4YZ 0.00005 0.00001 0.00001 -0.00003 0.00001 61 5 C 1S 0.00000 0.00000 -0.00001 0.00006 -0.00003 62 2S -0.00001 0.00001 -0.00005 0.00015 -0.00004 63 2PX 0.00005 -0.00002 0.00000 -0.00011 0.00000 64 2PY -0.00002 0.00000 0.00002 0.00003 0.00001 65 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 66 3S 0.00109 -0.00010 -0.00042 -0.00600 0.00031 67 3PX 0.00034 -0.00004 0.00014 -0.00137 0.00010 68 3PY -0.00039 -0.00001 0.00015 0.00277 -0.00026 69 3PZ 0.00005 0.00013 -0.00001 -0.00035 0.00002 70 4XX 0.00003 -0.00002 0.00003 0.00005 0.00001 71 4YY 0.00000 -0.00001 -0.00001 0.00004 0.00000 72 4ZZ 0.00001 -0.00001 -0.00003 0.00003 -0.00002 73 4XY 0.00000 0.00000 -0.00001 -0.00004 0.00000 74 4XZ 0.00000 0.00002 0.00000 0.00001 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 -0.00001 -0.00013 0.00000 77 2S 0.00006 0.00000 -0.00004 -0.00033 0.00001 78 2PX 0.00002 0.00000 -0.00002 -0.00006 -0.00001 79 2PY -0.00001 0.00000 -0.00002 0.00003 0.00000 80 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 81 3S -0.00073 0.00005 0.00061 0.00462 -0.00029 82 3PX -0.00039 0.00001 0.00039 0.00290 -0.00014 83 3PY 0.00020 -0.00005 0.00003 -0.00051 0.00003 84 3PZ 0.00000 -0.00004 -0.00008 -0.00027 0.00001 85 4XX 0.00001 0.00000 -0.00001 -0.00003 0.00000 86 4YY -0.00002 0.00000 0.00000 0.00001 0.00000 87 4ZZ 0.00003 0.00000 -0.00002 -0.00012 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 90 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00000 91 7 H 1S 0.00001 -0.00001 -0.00001 -0.00005 0.00001 92 2S 0.00001 -0.00003 -0.00013 -0.00040 0.00006 93 8 H 1S 0.00002 0.00000 0.00007 0.00011 0.00001 94 2S -0.00057 0.00000 0.00043 0.00135 0.00001 95 9 H 1S -0.00004 0.00009 -0.00001 0.00013 0.00001 96 2S -0.00054 -0.00016 0.00048 0.00133 0.00003 97 10 H 1S 0.00001 0.00000 0.00000 -0.00007 0.00001 98 2S 0.00005 0.00001 0.00002 -0.00050 0.00009 99 11 H 1S -0.00001 0.00000 0.00001 0.00009 0.00000 100 2S -0.00012 0.00000 0.00010 0.00076 -0.00003 101 12 O 1S 0.99261 0.00009 0.00002 0.00012 -0.00004 102 2S 0.02549 0.00007 0.00055 0.00097 -0.00022 103 2PX -0.00021 0.00008 -0.00010 -0.00012 -0.00013 104 2PY 0.00071 -0.00002 0.00007 0.00003 0.00001 105 2PZ 0.00041 -0.00001 0.00000 0.00008 -0.00001 106 3S 0.01508 -0.00054 -0.00207 -0.00470 0.00062 107 3PX -0.00032 -0.00070 0.00001 0.00284 0.00095 108 3PY 0.00030 0.00020 -0.00168 -0.00091 0.00014 109 3PZ 0.00025 0.00011 -0.00088 -0.00086 0.00017 110 4XX -0.00855 0.00014 -0.00021 -0.00043 -0.00004 111 4YY -0.00850 -0.00001 0.00000 0.00049 -0.00010 112 4ZZ -0.00848 0.00000 0.00031 0.00067 -0.00017 113 4XY -0.00004 -0.00001 -0.00036 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0.00518 60 4YZ 0.00450 61 5 C 1S 1.99189 62 2S 0.71125 63 2PX 0.75355 64 2PY 0.74760 65 2PZ 0.57330 66 3S 0.52337 67 3PX 0.18561 68 3PY 0.23474 69 3PZ 0.41315 70 4XX 0.00121 71 4YY 0.01072 72 4ZZ -0.02299 73 4XY 0.01185 74 4XZ 0.00607 75 4YZ 0.00300 76 6 C 1S 1.99187 77 2S 0.70979 78 2PX 0.74764 79 2PY 0.75089 80 2PZ 0.58076 81 3S 0.50954 82 3PX 0.22203 83 3PY 0.18409 84 3PZ 0.41712 85 4XX 0.01351 86 4YY -0.00040 87 4ZZ -0.02290 88 4XY 0.01073 89 4XZ 0.00264 90 4YZ 0.00589 91 7 H 1S 0.53303 92 2S 0.33211 93 8 H 1S 0.53012 94 2S 0.33037 95 9 H 1S 0.52975 96 2S 0.31495 97 10 H 1S 0.53293 98 2S 0.33035 99 11 H 1S 0.53308 100 2S 0.33521 101 12 O 1S 1.99219 102 2S 0.89233 103 2PX 0.83706 104 2PY 1.04594 105 2PZ 1.04791 106 3S 1.01685 107 3PX 0.39798 108 3PY 0.62347 109 3PZ 0.65179 110 4XX 0.01496 111 4YY -0.01129 112 4ZZ -0.01341 113 4XY 0.00867 114 4XZ 0.00665 115 4YZ 0.00377 116 13 C 1S 1.99203 117 2S 0.73371 118 2PX 0.69020 119 2PY 0.66356 120 2PZ 0.56519 121 3S 0.29351 122 3PX 0.10611 123 3PY 0.08959 124 3PZ 0.19867 125 4XX -0.00030 126 4YY 0.00704 127 4ZZ -0.01239 128 4XY 0.04104 129 4XZ 0.02189 130 4YZ 0.01835 131 14 O 1S 1.99250 132 2S 0.90628 133 2PX 1.11188 134 2PY 0.90042 135 2PZ 0.86491 136 3S 1.03268 137 3PX 0.65622 138 3PY 0.46264 139 3PZ 0.52018 140 4XX -0.01392 141 4YY -0.00102 142 4ZZ -0.00526 143 4XY 0.00531 144 4XZ 0.00242 145 4YZ 0.00864 146 15 C 1S 1.99187 147 2S 0.67912 148 2PX 0.69745 149 2PY 0.73005 150 2PZ 0.72838 151 3S 0.64946 152 3PX 0.29779 153 3PY 0.35737 154 3PZ 0.36649 155 4XX -0.00051 156 4YY 0.00499 157 4ZZ 0.00746 158 4XY 0.00746 159 4XZ 0.00378 160 4YZ 0.00403 161 16 H 1S 0.52257 162 2S 0.29229 163 17 H 1S 0.51914 164 2S 0.29554 165 18 H 1S 0.51927 166 2S 0.29545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863089 0.522734 -0.013488 -0.038715 -0.025557 0.548345 2 C 0.522734 4.971704 0.545807 -0.069974 -0.040483 -0.037803 3 C -0.013488 0.545807 4.525373 0.518924 -0.005430 -0.039265 4 C -0.038715 -0.069974 0.518924 4.973692 0.510557 -0.036405 5 C -0.025557 -0.040483 -0.005430 0.510557 4.875839 0.546402 6 C 0.548345 -0.037803 -0.039265 -0.036405 0.546402 4.855628 7 H 0.358465 -0.039399 0.003901 0.000514 0.004779 -0.042199 8 H -0.041710 0.348663 -0.039847 0.006700 0.000088 0.004894 9 H 0.000265 0.005579 -0.035059 0.353356 -0.041231 0.004482 10 H 0.004552 0.000800 0.003304 -0.038149 0.358016 -0.041770 11 H -0.042762 0.004601 0.000640 0.004705 -0.042486 0.360717 12 O 0.003459 -0.048724 0.194347 -0.047049 0.003584 0.000158 13 C -0.000012 -0.000015 -0.008844 -0.002651 0.000278 0.000027 14 O 0.000001 0.000060 0.000736 0.001814 -0.000038 0.000003 15 C 0.000005 -0.000456 0.003780 0.000441 0.000003 0.000000 16 H 0.000000 0.000004 -0.000076 0.000004 0.000000 0.000000 17 H 0.000000 -0.000002 0.000031 -0.000018 -0.000001 0.000000 18 H 0.000000 0.000049 -0.000222 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C 0.358465 -0.041710 0.000265 0.004552 -0.042762 0.003459 2 C -0.039399 0.348663 0.005579 0.000800 0.004601 -0.048724 3 C 0.003901 -0.039847 -0.035059 0.003304 0.000640 0.194347 4 C 0.000514 0.006700 0.353356 -0.038149 0.004705 -0.047049 5 C 0.004779 0.000088 -0.041231 0.358016 -0.042486 0.003584 6 C -0.042199 0.004894 0.004482 -0.041770 0.360717 0.000158 7 H 0.590870 -0.006092 0.000013 -0.000192 -0.005460 -0.000062 8 H -0.006092 0.588886 -0.000150 0.000015 -0.000157 -0.000816 9 H 0.000013 -0.000150 0.561389 -0.005507 -0.000151 -0.006877 10 H -0.000192 0.000015 -0.005507 0.587744 -0.005456 -0.000052 11 H -0.005460 -0.000157 -0.000151 -0.005456 0.594103 0.000002 12 O -0.000062 -0.000816 -0.006877 -0.000052 0.000002 8.358395 13 C 0.000000 0.000005 0.002597 -0.000013 0.000000 0.226708 14 O 0.000000 0.000015 0.006111 -0.000006 0.000000 -0.076602 15 C 0.000000 -0.000038 -0.000104 0.000000 0.000000 -0.100732 16 H 0.000000 0.000001 0.000010 0.000000 0.000000 0.003497 17 H 0.000000 0.000001 -0.000022 0.000000 0.000000 0.002864 18 H 0.000000 0.000026 0.000003 0.000000 0.000000 0.002788 13 14 15 16 17 18 1 C -0.000012 0.000001 0.000005 0.000000 0.000000 0.000000 2 C -0.000015 0.000060 -0.000456 0.000004 -0.000002 0.000049 3 C -0.008844 0.000736 0.003780 -0.000076 0.000031 -0.000222 4 C -0.002651 0.001814 0.000441 0.000004 -0.000018 -0.000002 5 C 0.000278 -0.000038 0.000003 0.000000 -0.000001 0.000000 6 C 0.000027 0.000003 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000005 0.000015 -0.000038 0.000001 0.000001 0.000026 9 H 0.002597 0.006111 -0.000104 0.000010 -0.000022 0.000003 10 H -0.000013 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.226708 -0.076602 -0.100732 0.003497 0.002864 0.002788 13 C 4.311561 0.583403 0.359153 -0.024219 -0.020435 -0.019347 14 O 0.583403 7.994694 -0.071837 0.003294 0.001096 0.001127 15 C 0.359153 -0.071837 5.264122 0.359610 0.355735 0.355502 16 H -0.024219 0.003294 0.359610 0.516698 -0.022025 -0.021936 17 H -0.020435 0.001096 0.355735 -0.022025 0.521689 -0.024235 18 H -0.019347 0.001127 0.355502 -0.021936 -0.024235 0.520960 Mulliken atomic charges: 1 1 C -0.138670 2 C -0.163144 3 C 0.345388 4 C -0.137743 5 C -0.144319 6 C -0.123215 7 H 0.134862 8 H 0.139517 9 H 0.155297 10 H 0.136713 11 H 0.131704 12 O -0.514887 13 C 0.591805 14 O -0.443872 15 C -0.525182 16 H 0.185139 17 H 0.185322 18 H 0.185286 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003808 2 C -0.023627 3 C 0.345388 4 C 0.017553 5 C -0.007606 6 C 0.008490 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.514887 13 C 0.591805 14 O -0.443872 15 C 0.030564 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.016393 2 C -0.103039 3 C 0.540506 4 C -0.102571 5 C 0.026935 6 C -0.055161 7 H 0.015794 8 H 0.044140 9 H 0.058825 10 H 0.016709 11 H 0.018580 12 O -1.024504 13 C 1.251288 14 O -0.680726 15 C -0.081004 16 H 0.011719 17 H 0.020953 18 H 0.025164 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032186 2 C -0.058899 3 C 0.540506 4 C -0.043746 5 C 0.043644 6 C -0.036581 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -1.024504 13 C 1.251288 14 O -0.680726 15 C -0.023168 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1621.3212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0210 Y= -1.3605 Z= -0.9575 Tot= 1.6638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4927 YY= -55.2458 ZZ= -60.3053 XY= -3.7273 XZ= -3.0798 YZ= -3.9295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8553 YY= -0.8979 ZZ= -5.9574 XY= -3.7273 XZ= -3.0798 YZ= -3.9295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.9204 YYY= -1.8494 ZZZ= -0.0534 XYY= -5.4269 XXY= -7.6822 XXZ= -1.6889 XZZ= 9.8207 YZZ= -0.7809 YYZ= -1.4982 XYZ= -2.0480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1501.9977 YYYY= -349.5482 ZZZZ= -106.0409 XXXY= -15.8327 XXXZ= -19.0413 YYYX= -4.8253 YYYZ= -8.5108 ZZZX= -1.5365 ZZZY= 4.4695 XXYY= -329.1345 XXZZ= -308.2459 YYZZ= -84.1023 XXYZ= -12.7508 YYXZ= -3.2622 ZZXY= -1.4403 N-N= 4.888563471493D+02 E-N=-2.049237908557D+03 KE= 4.558362001248D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20145 29.02292 2 (A)--O -19.14268 29.02677 3 (A)--O -10.32561 15.88732 4 (A)--O -10.25226 15.88474 5 (A)--O -10.20107 15.88069 6 (A)--O -10.19510 15.87805 7 (A)--O -10.19420 15.87807 8 (A)--O -10.19342 15.88143 9 (A)--O -10.19241 15.88141 10 (A)--O -10.19085 15.88212 11 (A)--O -1.10806 2.49880 12 (A)--O -1.02659 2.80149 13 (A)--O -0.85589 1.54633 14 (A)--O -0.77523 1.61582 15 (A)--O -0.75049 1.60199 16 (A)--O -0.73231 1.61988 17 (A)--O -0.64156 1.76290 18 (A)--O -0.61284 1.49278 19 (A)--O -0.56709 1.52772 20 (A)--O -0.50620 1.33828 21 (A)--O -0.49335 1.66021 22 (A)--O -0.48167 1.70809 23 (A)--O -0.47811 1.59559 24 (A)--O -0.44644 1.48733 25 (A)--O -0.44349 1.32832 26 (A)--O -0.42574 1.21582 27 (A)--O -0.41548 1.31233 28 (A)--O -0.40394 1.51807 29 (A)--O -0.38609 1.72387 30 (A)--O -0.36509 1.29503 31 (A)--O -0.36098 1.62185 32 (A)--O -0.34951 1.53832 33 (A)--O -0.31994 2.05649 34 (A)--O -0.27841 2.32277 35 (A)--O -0.25244 1.20925 36 (A)--O -0.24015 1.41525 37 (A)--V -0.01057 1.68885 38 (A)--V -0.00303 1.36920 39 (A)--V 0.01864 1.88849 40 (A)--V 0.08733 1.13199 41 (A)--V 0.10838 1.08423 42 (A)--V 0.14066 1.25095 43 (A)--V 0.14187 0.99232 44 (A)--V 0.15733 1.51413 45 (A)--V 0.15982 1.17241 46 (A)--V 0.17028 1.21205 47 (A)--V 0.17796 1.52131 48 (A)--V 0.18764 1.44372 49 (A)--V 0.18971 1.58377 50 (A)--V 0.23841 2.15451 51 (A)--V 0.26339 1.79083 52 (A)--V 0.30036 1.49828 53 (A)--V 0.30332 2.08748 54 (A)--V 0.33120 1.79148 55 (A)--V 0.34718 1.83987 56 (A)--V 0.36023 1.98785 57 (A)--V 0.47009 1.66125 58 (A)--V 0.50219 2.26923 59 (A)--V 0.51093 1.95693 60 (A)--V 0.52793 1.98757 61 (A)--V 0.54165 1.79329 62 (A)--V 0.55396 2.46337 63 (A)--V 0.56291 2.25717 64 (A)--V 0.57669 2.32341 65 (A)--V 0.58335 1.96686 66 (A)--V 0.58946 2.18434 67 (A)--V 0.59524 2.22069 68 (A)--V 0.60392 1.98678 69 (A)--V 0.61090 1.97167 70 (A)--V 0.61615 2.17824 71 (A)--V 0.62440 2.14477 72 (A)--V 0.65415 2.29126 73 (A)--V 0.65831 2.45402 74 (A)--V 0.67811 2.92213 75 (A)--V 0.69631 2.20429 76 (A)--V 0.74441 2.34971 77 (A)--V 0.75790 2.36997 78 (A)--V 0.81993 2.68252 79 (A)--V 0.83391 2.69441 80 (A)--V 0.83857 2.71239 81 (A)--V 0.84073 2.70054 82 (A)--V 0.85140 2.53856 83 (A)--V 0.86943 2.55310 84 (A)--V 0.88688 2.39722 85 (A)--V 0.89504 2.63808 86 (A)--V 0.90573 2.63904 87 (A)--V 0.92085 2.65085 88 (A)--V 0.94457 2.71415 89 (A)--V 0.94628 2.56580 90 (A)--V 0.96389 2.65768 91 (A)--V 0.99316 2.61261 92 (A)--V 1.02360 2.94944 93 (A)--V 1.07614 2.71789 94 (A)--V 1.08912 2.55624 95 (A)--V 1.09732 2.82502 96 (A)--V 1.11895 2.47257 97 (A)--V 1.14360 2.47245 98 (A)--V 1.18018 2.38004 99 (A)--V 1.20493 2.82618 100 (A)--V 1.23941 2.56297 101 (A)--V 1.26759 2.51793 102 (A)--V 1.37355 2.58586 103 (A)--V 1.40270 2.62048 104 (A)--V 1.42268 2.56760 105 (A)--V 1.43580 2.59312 106 (A)--V 1.44678 2.77698 107 (A)--V 1.47752 2.71051 108 (A)--V 1.48828 2.68113 109 (A)--V 1.49183 2.81993 110 (A)--V 1.50799 2.70262 111 (A)--V 1.55448 2.86008 112 (A)--V 1.63813 2.90333 113 (A)--V 1.66549 2.98634 114 (A)--V 1.73392 3.03092 115 (A)--V 1.77207 3.05426 116 (A)--V 1.80100 2.99614 117 (A)--V 1.80420 3.20450 118 (A)--V 1.81235 3.18916 119 (A)--V 1.83307 3.34675 120 (A)--V 1.88451 3.23061 121 (A)--V 1.91466 3.35714 122 (A)--V 1.93879 3.21224 123 (A)--V 1.94031 3.22380 124 (A)--V 1.96232 3.40981 125 (A)--V 1.97319 3.45192 126 (A)--V 1.98767 3.28653 127 (A)--V 2.04989 3.46110 128 (A)--V 2.07164 3.68314 129 (A)--V 2.11445 3.56980 130 (A)--V 2.13471 3.53319 131 (A)--V 2.15204 3.35807 132 (A)--V 2.18823 3.66630 133 (A)--V 2.20039 3.59089 134 (A)--V 2.23216 3.50120 135 (A)--V 2.24705 3.69710 136 (A)--V 2.29975 3.56878 137 (A)--V 2.30559 3.57275 138 (A)--V 2.37713 3.94898 139 (A)--V 2.40979 3.83740 140 (A)--V 2.42438 3.75532 141 (A)--V 2.47419 4.15151 142 (A)--V 2.57120 4.06225 143 (A)--V 2.58280 4.25388 144 (A)--V 2.62048 4.08859 145 (A)--V 2.65544 4.04776 146 (A)--V 2.68940 4.51762 147 (A)--V 2.72056 4.50006 148 (A)--V 2.73157 4.51658 149 (A)--V 2.73885 4.61996 150 (A)--V 2.78436 4.38737 151 (A)--V 2.82716 4.59596 152 (A)--V 2.96368 4.99026 153 (A)--V 3.00866 4.81798 154 (A)--V 3.06179 5.03844 155 (A)--V 3.23918 5.14172 156 (A)--V 3.42023 5.24450 157 (A)--V 4.01562 10.49231 158 (A)--V 4.08379 10.35463 159 (A)--V 4.08580 10.19286 160 (A)--V 4.12375 10.25268 161 (A)--V 4.15745 10.34788 162 (A)--V 4.27595 11.05147 163 (A)--V 4.33327 10.16189 164 (A)--V 4.38845 10.44003 165 (A)--V 4.47029 10.36707 166 (A)--V 4.74278 10.52278 Total kinetic energy from orbitals= 4.558362001248D+02 Exact polarizability: 118.545 -1.226 88.756 -4.774 -4.751 43.380 Approx polarizability: 163.171 -1.089 154.804 -9.117 -5.456 68.311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000571 0.000000959 -0.000000420 2 6 -0.000001202 0.000000485 0.000000203 3 6 -0.000003857 0.000000458 -0.000000107 4 6 0.000002163 0.000000181 -0.000001173 5 6 -0.000000183 0.000000877 -0.000000930 6 6 -0.000000163 0.000002403 -0.000002053 7 1 -0.000001535 0.000001896 -0.000000779 8 1 -0.000001392 0.000000309 0.000000308 9 1 0.000000722 0.000000236 -0.000000804 10 1 0.000001406 0.000001517 -0.000002132 11 1 -0.000000143 0.000002423 -0.000002275 12 8 0.000002941 -0.000002200 0.000001559 13 6 -0.000000189 -0.000002091 0.000001714 14 8 0.000000817 0.000000844 -0.000000450 15 6 0.000000682 -0.000001650 0.000000411 16 1 0.000000557 -0.000003047 0.000003210 17 1 0.000001136 -0.000000918 0.000002187 18 1 -0.000001189 -0.000002682 0.000001532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001562 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000001( 19) 0.000000( 37) 2 C -0.000001( 2) 0.000000( 20) 0.000000( 38) 3 C -0.000004( 3) 0.000000( 21) 0.000000( 39) 4 C 0.000002( 4) 0.000000( 22) -0.000001( 40) 5 C 0.000000( 5) 0.000001( 23) -0.000001( 41) 6 C 0.000000( 6) 0.000002( 24) -0.000002( 42) 7 H -0.000002( 7) 0.000002( 25) -0.000001( 43) 8 H -0.000001( 8) 0.000000( 26) 0.000000( 44) 9 H 0.000001( 9) 0.000000( 27) -0.000001( 45) 10 H 0.000001( 10) 0.000002( 28) -0.000002( 46) 11 H 0.000000( 11) 0.000002( 29) -0.000002( 47) 12 O 0.000003( 12) -0.000002( 30) 0.000002( 48) 13 C 0.000000( 13) -0.000002( 31) 0.000002( 49) 14 O 0.000001( 14) 0.000001( 32) 0.000000( 50) 15 C 0.000001( 15) -0.000002( 33) 0.000000( 51) 16 H 0.000001( 16) -0.000003( 34) 0.000003( 52) 17 H 0.000001( 17) -0.000001( 35) 0.000002( 53) 18 H -0.000001( 18) -0.000003( 36) 0.000002( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000003857 RMS 0.000001562 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.8563471493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 488.8563471493 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -460.125744816 A.U. after 10 cycles Convg = 0.6818D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20337 -19.14702 -10.33024 -10.24930 -10.21020 Alpha occ. eigenvalues -- -10.18989 -10.18932 -10.18931 -10.18877 -10.18485 Alpha occ. eigenvalues -- -1.11055 -1.03013 -0.85193 -0.77842 -0.74621 Alpha occ. eigenvalues -- -0.73271 -0.64134 -0.60888 -0.56418 -0.50387 Alpha occ. eigenvalues -- -0.49714 -0.48267 -0.48142 -0.44632 -0.44130 Alpha occ. eigenvalues -- -0.42341 -0.42159 -0.40688 -0.38794 -0.36284 Alpha occ. eigenvalues -- -0.35767 -0.34615 -0.32025 -0.28239 -0.24826 Alpha occ. eigenvalues -- -0.23660 Alpha virt. eigenvalues -- -0.01126 0.00152 0.01864 0.09213 0.09853 Alpha virt. eigenvalues -- 0.13593 0.14627 0.15685 0.16092 0.16612 Alpha virt. eigenvalues -- 0.17821 0.19162 0.19473 0.23455 0.26283 Alpha virt. eigenvalues -- 0.30410 0.30592 0.33221 0.34871 0.36150 Alpha virt. eigenvalues -- 0.47265 0.50246 0.51103 0.52947 0.54190 Alpha virt. eigenvalues -- 0.54705 0.56608 0.57657 0.58353 0.59237 Alpha virt. eigenvalues -- 0.59684 0.60564 0.61739 0.62103 0.62606 Alpha virt. eigenvalues -- 0.65650 0.66014 0.67701 0.69775 0.74117 Alpha virt. eigenvalues -- 0.75877 0.82054 0.83136 0.83863 0.84707 Alpha virt. eigenvalues -- 0.85184 0.87055 0.88419 0.89068 0.90295 Alpha virt. eigenvalues -- 0.92487 0.93994 0.95015 0.96549 0.99538 Alpha virt. eigenvalues -- 1.02033 1.07657 1.09049 1.09749 1.12073 Alpha virt. eigenvalues -- 1.14569 1.18370 1.20401 1.23980 1.27084 Alpha virt. eigenvalues -- 1.37558 1.39823 1.42628 1.43886 1.44621 Alpha virt. eigenvalues -- 1.47827 1.49140 1.49303 1.51254 1.55308 Alpha virt. eigenvalues -- 1.63805 1.66171 1.73242 1.77021 1.79855 Alpha virt. eigenvalues -- 1.80524 1.80926 1.83466 1.88597 1.91688 Alpha virt. eigenvalues -- 1.93610 1.93870 1.96622 1.97638 1.98715 Alpha virt. eigenvalues -- 2.04666 2.07523 2.11695 2.13765 2.15640 Alpha virt. eigenvalues -- 2.18282 2.19617 2.23445 2.24829 2.30390 Alpha virt. eigenvalues -- 2.30971 2.37269 2.40978 2.41995 2.47481 Alpha virt. eigenvalues -- 2.57355 2.58493 2.62263 2.65615 2.69219 Alpha virt. eigenvalues -- 2.72454 2.73240 2.74095 2.78602 2.82969 Alpha virt. eigenvalues -- 2.95948 3.00917 3.06124 3.23853 3.42439 Alpha virt. eigenvalues -- 4.01174 4.08172 4.09099 4.12755 4.15637 Alpha virt. eigenvalues -- 4.27486 4.33752 4.38723 4.46936 4.74612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859492 0.523576 -0.013420 -0.038827 -0.025910 0.548316 2 C 0.523576 4.970613 0.545712 -0.069015 -0.040572 -0.037840 3 C -0.013420 0.545712 4.535162 0.519541 -0.005470 -0.039598 4 C -0.038827 -0.069015 0.519541 4.972756 0.511773 -0.036381 5 C -0.025910 -0.040572 -0.005470 0.511773 4.873011 0.546430 6 C 0.548316 -0.037840 -0.039598 -0.036381 0.546430 4.850993 7 H 0.359547 -0.039416 0.003887 0.000523 0.004715 -0.040645 8 H -0.041120 0.348677 -0.041668 0.006687 0.000078 0.004936 9 H 0.000249 0.005598 -0.036544 0.353049 -0.041084 0.004532 10 H 0.004512 0.000803 0.003317 -0.038664 0.358747 -0.040364 11 H -0.041293 0.004493 0.000658 0.004596 -0.041340 0.362183 12 O 0.003430 -0.048750 0.191545 -0.046818 0.003570 0.000146 13 C -0.000012 0.000017 -0.009785 -0.002668 0.000274 0.000026 14 O 0.000001 0.000064 0.000759 0.001387 -0.000046 0.000003 15 C 0.000005 -0.000466 0.003669 0.000437 0.000002 0.000000 16 H 0.000000 0.000004 -0.000073 0.000005 0.000000 0.000000 17 H 0.000000 -0.000001 0.000036 -0.000016 -0.000001 0.000000 18 H 0.000000 0.000048 -0.000200 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.359547 -0.041120 0.000249 0.004512 -0.041293 0.003430 2 C -0.039416 0.348677 0.005598 0.000803 0.004493 -0.048750 3 C 0.003887 -0.041668 -0.036544 0.003317 0.000658 0.191545 4 C 0.000523 0.006687 0.353049 -0.038664 0.004596 -0.046818 5 C 0.004715 0.000078 -0.041084 0.358747 -0.041340 0.003570 6 C -0.040645 0.004936 0.004532 -0.040364 0.362183 0.000146 7 H 0.580433 -0.006067 0.000013 -0.000189 -0.005259 -0.000061 8 H -0.006067 0.593388 -0.000153 0.000015 -0.000155 -0.000874 9 H 0.000013 -0.000153 0.568660 -0.005533 -0.000150 -0.006907 10 H -0.000189 0.000015 -0.005533 0.581209 -0.005287 -0.000051 11 H -0.005259 -0.000155 -0.000150 -0.005287 0.577977 0.000002 12 O -0.000061 -0.000874 -0.006907 -0.000051 0.000002 8.357451 13 C 0.000000 0.000010 0.002672 -0.000013 0.000000 0.232041 14 O 0.000000 0.000015 0.005842 -0.000006 0.000000 -0.076849 15 C 0.000000 -0.000038 -0.000112 0.000000 0.000000 -0.101407 16 H 0.000000 0.000001 0.000010 0.000000 0.000000 0.003562 17 H 0.000000 0.000001 -0.000020 0.000000 0.000000 0.002940 18 H 0.000000 0.000027 0.000003 0.000000 0.000000 0.002883 13 14 15 16 17 18 1 C -0.000012 0.000001 0.000005 0.000000 0.000000 0.000000 2 C 0.000017 0.000064 -0.000466 0.000004 -0.000001 0.000048 3 C -0.009785 0.000759 0.003669 -0.000073 0.000036 -0.000200 4 C -0.002668 0.001387 0.000437 0.000005 -0.000016 -0.000001 5 C 0.000274 -0.000046 0.000002 0.000000 -0.000001 0.000000 6 C 0.000026 0.000003 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000010 0.000015 -0.000038 0.000001 0.000001 0.000027 9 H 0.002672 0.005842 -0.000112 0.000010 -0.000020 0.000003 10 H -0.000013 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.232041 -0.076849 -0.101407 0.003562 0.002940 0.002883 13 C 4.307478 0.583684 0.355448 -0.024002 -0.019931 -0.019036 14 O 0.583684 7.996079 -0.072347 0.003600 0.001083 0.001112 15 C 0.355448 -0.072347 5.272206 0.357386 0.355197 0.355180 16 H -0.024002 0.003600 0.357386 0.527864 -0.022678 -0.022579 17 H -0.019931 0.001083 0.355197 -0.022678 0.524993 -0.024453 18 H -0.019036 0.001112 0.355180 -0.022579 -0.024453 0.523981 Mulliken atomic charges: 1 1 C -0.138546 2 C -0.163545 3 C 0.342471 4 C -0.138361 5 C -0.144176 6 C -0.122737 7 H 0.142519 8 H 0.136239 9 H 0.149874 10 H 0.141503 11 H 0.143575 12 O -0.515853 13 C 0.593796 14 O -0.444384 15 C -0.525160 16 H 0.176900 17 H 0.182849 18 H 0.183036 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003973 2 C -0.027306 3 C 0.342471 4 C 0.011513 5 C -0.002673 6 C 0.020838 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.515853 13 C 0.593796 14 O -0.444384 15 C 0.017625 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.015295 2 C -0.099956 3 C 0.531024 4 C -0.101609 5 C 0.024973 6 C -0.050365 7 H 0.022238 8 H 0.041791 9 H 0.054640 10 H 0.020759 11 H 0.028491 12 O -1.017072 13 C 1.244336 14 O -0.680601 15 C -0.076791 16 H 0.004201 17 H 0.017056 18 H 0.021590 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037534 2 C -0.058166 3 C 0.531024 4 C -0.046969 5 C 0.045732 6 C -0.021875 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -1.017072 13 C 1.244336 14 O -0.680601 15 C -0.033943 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1621.0450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5482 Y= -1.3549 Z= -0.9348 Tot= 1.7349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1407 YY= -55.2125 ZZ= -60.3189 XY= -3.7022 XZ= -3.1175 YZ= -3.9535 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0833 YY= -0.9884 ZZ= -6.0949 XY= -3.7022 XZ= -3.1175 YZ= -3.9535 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.1011 YYY= -1.7896 ZZZ= 0.0211 XYY= -6.3662 XXY= -7.5017 XXZ= -1.4508 XZZ= 9.3852 YZZ= -0.7868 YYZ= -1.4631 XYZ= -2.0117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1500.2679 YYYY= -349.2494 ZZZZ= -106.1124 XXXY= -15.1215 XXXZ= -19.6138 YYYX= -4.6747 YYYZ= -8.6057 ZZZX= -1.5277 ZZZY= 4.4134 XXYY= -327.8094 XXZZ= -308.1375 YYZZ= -84.0902 XXYZ= -13.2815 YYXZ= -3.3673 ZZXY= -1.3943 N-N= 4.888563471493D+02 E-N=-2.049263858974D+03 KE= 4.558363854928D+02 Exact polarizability: 118.460 -1.117 88.748 -4.685 -4.726 43.413 Approx polarizability: 163.076 -0.824 154.902 -8.931 -5.387 68.375 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108494 -0.000145643 0.000102820 2 6 0.000418206 0.000151226 -0.000047754 3 6 -0.002552197 0.000529012 0.000343689 4 6 0.000300025 -0.000344999 -0.000037237 5 6 -0.000054900 0.000125235 -0.000004399 6 6 -0.000126163 0.000065783 0.000028997 7 1 0.000021419 0.000155604 -0.000061195 8 1 -0.000100240 -0.000117258 -0.000008285 9 1 -0.000064202 0.000121839 -0.000079547 10 1 -0.000050704 -0.000121309 0.000008105 11 1 0.000193783 -0.000056150 -0.000048322 12 8 0.004228721 0.000626350 0.000327160 13 6 -0.003985679 -0.001367053 -0.000825392 14 8 0.001466367 0.000554930 0.000420468 15 6 0.000455638 -0.000260804 -0.000190256 16 1 0.000100184 0.000113683 0.000079393 17 1 -0.000061968 -0.000002703 -0.000020528 18 1 -0.000079796 -0.000027743 0.000012282 ------------------------------------------------------------------- Cartesian Forces: Max 0.004228721 RMS 0.000936387 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.8563471493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 488.8563471493 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -460.125776144 A.U. after 10 cycles Convg = 0.6883D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 83.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19961 -19.13835 -10.32097 -10.25522 -10.20064 Alpha occ. eigenvalues -- -10.19934 -10.19725 -10.19688 -10.19584 -10.19197 Alpha occ. eigenvalues -- -1.10565 -1.02304 -0.85996 -0.77335 -0.75484 Alpha occ. eigenvalues -- -0.73080 -0.64187 -0.61678 -0.56998 -0.51012 Alpha occ. eigenvalues -- -0.48869 -0.48172 -0.47479 -0.44879 -0.44323 Alpha occ. eigenvalues -- -0.42955 -0.40793 -0.40101 -0.38469 -0.36729 Alpha occ. eigenvalues -- -0.36336 -0.35236 -0.31923 -0.27472 -0.25632 Alpha occ. eigenvalues -- -0.24359 Alpha virt. eigenvalues -- -0.01135 -0.00758 0.02002 0.08169 0.11809 Alpha virt. eigenvalues -- 0.13658 0.14001 0.15461 0.16270 0.17305 Alpha virt. eigenvalues -- 0.17792 0.18533 0.18980 0.24174 0.26416 Alpha virt. eigenvalues -- 0.29473 0.30312 0.32846 0.34595 0.36061 Alpha virt. eigenvalues -- 0.46729 0.50092 0.51005 0.52540 0.54296 Alpha virt. eigenvalues -- 0.55934 0.56055 0.57502 0.58343 0.58530 Alpha virt. eigenvalues -- 0.59325 0.60386 0.60605 0.61131 0.62351 Alpha virt. eigenvalues -- 0.65139 0.65634 0.68006 0.69535 0.74549 Alpha virt. eigenvalues -- 0.75934 0.81753 0.83005 0.83358 0.84449 Alpha virt. eigenvalues -- 0.85097 0.86967 0.88861 0.89703 0.91064 Alpha virt. eigenvalues -- 0.91845 0.93896 0.95260 0.96315 0.99100 Alpha virt. eigenvalues -- 1.02695 1.07463 1.08686 1.09843 1.11762 Alpha virt. eigenvalues -- 1.14159 1.17675 1.20590 1.23915 1.26433 Alpha virt. eigenvalues -- 1.37116 1.40700 1.41873 1.43281 1.44715 Alpha virt. eigenvalues -- 1.47638 1.48420 1.49278 1.50352 1.55592 Alpha virt. eigenvalues -- 1.63806 1.66928 1.73516 1.77324 1.80268 Alpha virt. eigenvalues -- 1.80400 1.81546 1.83198 1.88266 1.91275 Alpha virt. eigenvalues -- 1.94039 1.94248 1.95845 1.96984 1.98916 Alpha virt. eigenvalues -- 2.05244 2.06863 2.11167 2.13159 2.14768 Alpha virt. eigenvalues -- 2.19274 2.20470 2.23008 2.24685 2.29554 Alpha virt. eigenvalues -- 2.30148 2.38120 2.40998 2.42896 2.47358 Alpha virt. eigenvalues -- 2.56810 2.58121 2.61815 2.65485 2.68652 Alpha virt. eigenvalues -- 2.71659 2.72877 2.73889 2.78283 2.82464 Alpha virt. eigenvalues -- 2.96784 3.00811 3.06245 3.23990 3.41607 Alpha virt. eigenvalues -- 4.01934 4.08051 4.08532 4.12001 4.15894 Alpha virt. eigenvalues -- 4.27715 4.32901 4.38909 4.47183 4.73947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866936 0.521758 -0.013562 -0.038588 -0.025202 0.548335 2 C 0.521758 4.973080 0.545732 -0.070970 -0.040377 -0.037776 3 C -0.013562 0.545732 4.516191 0.518163 -0.005398 -0.038938 4 C -0.038588 -0.070970 0.518163 4.974937 0.509195 -0.036444 5 C -0.025202 -0.040377 -0.005398 0.509195 4.878901 0.546302 6 C 0.548335 -0.037776 -0.038938 -0.036444 0.546302 4.860617 7 H 0.357265 -0.039365 0.003916 0.000504 0.004844 -0.043799 8 H -0.042283 0.348634 -0.038062 0.006712 0.000099 0.004851 9 H 0.000281 0.005558 -0.033621 0.353603 -0.041355 0.004432 10 H 0.004593 0.000796 0.003292 -0.037615 0.357238 -0.043204 11 H -0.044283 0.004714 0.000621 0.004818 -0.043663 0.358981 12 O 0.003487 -0.048690 0.197060 -0.047285 0.003596 0.000171 13 C -0.000013 -0.000045 -0.007912 -0.002620 0.000281 0.000027 14 O 0.000001 0.000056 0.000714 0.002249 -0.000030 0.000004 15 C 0.000005 -0.000447 0.003888 0.000444 0.000003 0.000000 16 H 0.000000 0.000003 -0.000079 0.000004 0.000000 0.000000 17 H 0.000000 -0.000002 0.000025 -0.000021 -0.000001 0.000000 18 H 0.000000 0.000050 -0.000243 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C 0.357265 -0.042283 0.000281 0.004593 -0.044283 0.003487 2 C -0.039365 0.348634 0.005558 0.000796 0.004714 -0.048690 3 C 0.003916 -0.038062 -0.033621 0.003292 0.000621 0.197060 4 C 0.000504 0.006712 0.353603 -0.037615 0.004818 -0.047285 5 C 0.004844 0.000099 -0.041355 0.357238 -0.043663 0.003596 6 C -0.043799 0.004851 0.004432 -0.043204 0.358981 0.000171 7 H 0.601530 -0.006118 0.000013 -0.000196 -0.005671 -0.000063 8 H -0.006118 0.584420 -0.000148 0.000016 -0.000159 -0.000758 9 H 0.000013 -0.000148 0.554233 -0.005483 -0.000153 -0.006850 10 H -0.000196 0.000016 -0.005483 0.594361 -0.005632 -0.000052 11 H -0.005671 -0.000159 -0.000153 -0.005632 0.610770 0.000002 12 O -0.000063 -0.000758 -0.006850 -0.000052 0.000002 8.359371 13 C -0.000001 0.000001 0.002529 -0.000013 0.000000 0.221235 14 O 0.000000 0.000016 0.006380 -0.000006 0.000000 -0.076360 15 C 0.000000 -0.000039 -0.000096 0.000000 0.000000 -0.100036 16 H 0.000000 0.000001 0.000010 0.000000 0.000000 0.003433 17 H 0.000000 0.000001 -0.000023 0.000000 0.000000 0.002788 18 H 0.000000 0.000026 0.000003 0.000000 0.000000 0.002696 13 14 15 16 17 18 1 C -0.000013 0.000001 0.000005 0.000000 0.000000 0.000000 2 C -0.000045 0.000056 -0.000447 0.000003 -0.000002 0.000050 3 C -0.007912 0.000714 0.003888 -0.000079 0.000025 -0.000243 4 C -0.002620 0.002249 0.000444 0.000004 -0.000021 -0.000002 5 C 0.000281 -0.000030 0.000003 0.000000 -0.000001 0.000000 6 C 0.000027 0.000004 0.000000 0.000000 0.000000 0.000000 7 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000001 0.000016 -0.000039 0.000001 0.000001 0.000026 9 H 0.002529 0.006380 -0.000096 0.000010 -0.000023 0.000003 10 H -0.000013 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.221235 -0.076360 -0.100036 0.003433 0.002788 0.002696 13 C 4.316381 0.583027 0.362373 -0.024401 -0.020922 -0.019657 14 O 0.583027 7.993383 -0.071352 0.002999 0.001109 0.001143 15 C 0.362373 -0.071352 5.256838 0.361601 0.356226 0.355790 16 H -0.024401 0.002999 0.361601 0.505789 -0.021378 -0.021298 17 H -0.020922 0.001109 0.356226 -0.021378 0.518414 -0.024023 18 H -0.019657 0.001143 0.355790 -0.021298 -0.024023 0.517965 Mulliken atomic charges: 1 1 C -0.138730 2 C -0.162710 3 C 0.348213 4 C -0.137084 5 C -0.144431 6 C -0.123558 7 H 0.127140 8 H 0.142790 9 H 0.160687 10 H 0.131906 11 H 0.119655 12 O -0.513746 13 C 0.589729 14 O -0.443333 15 C -0.525199 16 H 0.193316 17 H 0.187806 18 H 0.187549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011590 2 C -0.019920 3 C 0.348213 4 C 0.023603 5 C -0.012524 6 C -0.003903 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.513746 13 C 0.589729 14 O -0.443333 15 C 0.043472 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.017521 2 C -0.105970 3 C 0.549319 4 C -0.103438 5 C 0.028838 6 C -0.059934 7 H 0.009311 8 H 0.046486 9 H 0.063014 10 H 0.012672 11 H 0.008563 12 O -1.031138 13 C 1.257967 14 O -0.680743 15 C -0.085319 16 H 0.019229 17 H 0.024853 18 H 0.028770 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026831 2 C -0.059484 3 C 0.549319 4 C -0.040424 5 C 0.041510 6 C -0.051371 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -1.031138 13 C 1.257967 14 O -0.680743 15 C -0.012467 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1621.6057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5907 Y= -1.3666 Z= -0.9807 Tot= 1.7828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8537 YY= -55.2804 ZZ= -60.2923 XY= -3.7532 XZ= -3.0424 YZ= -3.9050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6218 YY= -0.8049 ZZ= -5.8169 XY= -3.7532 XZ= -3.0424 YZ= -3.9050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.7580 YYY= -1.9096 ZZZ= -0.1284 XYY= -4.4848 XXY= -7.8655 XXZ= -1.9311 XZZ= 10.2569 YZZ= -0.7752 YYZ= -1.5334 XYZ= -2.0844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1504.0045 YYYY= -349.8591 ZZZZ= -105.9716 XXXY= -16.5458 XXXZ= -18.4639 YYYX= -4.9796 YYYZ= -8.4139 ZZZX= -1.5453 ZZZY= 4.5267 XXYY= -330.4800 XXZZ= -308.3649 YYZZ= -84.1164 XXYZ= -12.2188 YYXZ= -3.1554 ZZXY= -1.4868 N-N= 4.888563471493D+02 E-N=-2.049211295617D+03 KE= 4.558361228989D+02 Exact polarizability: 118.719 -1.334 88.762 -4.862 -4.773 43.346 Approx polarizability: 163.418 -1.349 154.718 -9.295 -5.519 68.255 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117191 0.000135135 -0.000104425 2 6 -0.000438081 -0.000168786 0.000049285 3 6 0.002591710 -0.000542958 -0.000350269 4 6 -0.000306212 0.000374482 0.000039663 5 6 0.000068984 -0.000115345 -0.000001991 6 6 0.000114071 -0.000059151 -0.000035050 7 1 -0.000040715 -0.000162399 0.000063400 8 1 0.000101648 0.000114272 0.000010356 9 1 0.000076882 -0.000115276 0.000074678 10 1 0.000046425 0.000130253 -0.000013739 11 1 -0.000236357 0.000066530 0.000047238 12 8 -0.004263905 -0.000646699 -0.000325129 13 6 0.004019772 0.001372450 0.000833955 14 8 -0.001472832 -0.000532507 -0.000413172 15 6 -0.000457520 0.000242820 0.000180380 16 1 -0.000074958 -0.000108615 -0.000065745 17 1 0.000071186 0.000000091 0.000016972 18 1 0.000082709 0.000015702 -0.000006407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004263905 RMS 0.000945112 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.8563471493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 488.8563471493 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -460.126718723 A.U. after 10 cycles Convg = 0.5195D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20113 -19.14345 -10.32602 -10.25204 -10.19988 Alpha occ. eigenvalues -- -10.19555 -10.19388 -10.19348 -10.19200 -10.19107 Alpha occ. eigenvalues -- -1.10807 -1.02714 -0.85581 -0.77477 -0.75041 Alpha occ. eigenvalues -- -0.73189 -0.64134 -0.61273 -0.56699 -0.50623 Alpha occ. eigenvalues -- -0.49317 -0.48188 -0.47790 -0.44664 -0.44316 Alpha occ. eigenvalues -- -0.42561 -0.41487 -0.40355 -0.38563 -0.36514 Alpha occ. eigenvalues -- -0.36097 -0.34954 -0.32016 -0.27916 -0.25241 Alpha occ. eigenvalues -- -0.24010 Alpha virt. eigenvalues -- -0.01068 -0.00295 0.01859 0.08716 0.11024 Alpha virt. eigenvalues -- 0.14071 0.14206 0.15774 0.15999 0.17227 Alpha virt. eigenvalues -- 0.17866 0.18750 0.18971 0.23871 0.26335 Alpha virt. eigenvalues -- 0.30028 0.30386 0.33089 0.34714 0.35984 Alpha virt. eigenvalues -- 0.47015 0.50269 0.51094 0.52806 0.54191 Alpha virt. eigenvalues -- 0.55505 0.56262 0.57724 0.58379 0.58959 Alpha virt. eigenvalues -- 0.59557 0.60458 0.61084 0.61612 0.62436 Alpha virt. eigenvalues -- 0.65445 0.65828 0.67779 0.69649 0.74448 Alpha virt. eigenvalues -- 0.75797 0.82095 0.83302 0.83849 0.84090 Alpha virt. eigenvalues -- 0.85117 0.86955 0.88704 0.89557 0.90549 Alpha virt. eigenvalues -- 0.92117 0.94458 0.94735 0.96409 0.99266 Alpha virt. eigenvalues -- 1.02306 1.07607 1.08904 1.09645 1.11911 Alpha virt. eigenvalues -- 1.14339 1.18117 1.20523 1.23872 1.26768 Alpha virt. eigenvalues -- 1.37353 1.40296 1.42263 1.43572 1.44728 Alpha virt. eigenvalues -- 1.47753 1.48843 1.49221 1.50802 1.55432 Alpha virt. eigenvalues -- 1.63819 1.66557 1.73383 1.77158 1.80043 Alpha virt. eigenvalues -- 1.80408 1.81255 1.83334 1.88454 1.91452 Alpha virt. eigenvalues -- 1.93908 1.94039 1.96237 1.97319 1.98764 Alpha virt. eigenvalues -- 2.04975 2.07177 2.11448 2.13491 2.15208 Alpha virt. eigenvalues -- 2.18889 2.20112 2.23230 2.24725 2.29985 Alpha virt. eigenvalues -- 2.30560 2.37748 2.40995 2.42454 2.47438 Alpha virt. eigenvalues -- 2.57131 2.58243 2.62057 2.65530 2.68942 Alpha virt. eigenvalues -- 2.72058 2.73160 2.73888 2.78447 2.82705 Alpha virt. eigenvalues -- 2.96208 3.00852 3.06204 3.23928 3.42030 Alpha virt. eigenvalues -- 4.01457 4.08433 4.08587 4.12345 4.15776 Alpha virt. eigenvalues -- 4.27627 4.33335 4.38870 4.47051 4.74287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859579 0.523088 -0.013608 -0.038555 -0.025534 0.548266 2 C 0.523088 4.968223 0.545617 -0.070368 -0.040421 -0.038077 3 C -0.013608 0.545617 4.524611 0.519085 -0.005522 -0.039169 4 C -0.038555 -0.070368 0.519085 4.976224 0.510448 -0.036162 5 C -0.025534 -0.040421 -0.005522 0.510448 4.879862 0.546419 6 C 0.548266 -0.038077 -0.039169 -0.036162 0.546419 4.856360 7 H 0.359529 -0.037841 0.003795 0.000536 0.004693 -0.041819 8 H -0.040156 0.350211 -0.039279 0.006536 0.000127 0.004782 9 H 0.000238 0.005692 -0.034933 0.352230 -0.042760 0.004561 10 H 0.004652 0.000778 0.003404 -0.039614 0.356561 -0.042636 11 H -0.041998 0.004617 0.000636 0.004730 -0.043694 0.360449 12 O 0.003441 -0.048625 0.195018 -0.047241 0.003569 0.000162 13 C -0.000016 -0.000010 -0.008816 -0.002758 0.000286 0.000027 14 O 0.000001 0.000050 0.000508 0.001939 -0.000032 0.000003 15 C 0.000005 -0.000453 0.003764 0.000442 0.000003 0.000000 16 H 0.000000 0.000004 -0.000078 0.000004 0.000000 0.000000 17 H 0.000000 -0.000001 0.000023 -0.000019 -0.000001 0.000000 18 H 0.000000 0.000048 -0.000218 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C 0.359529 -0.040156 0.000238 0.004652 -0.041998 0.003441 2 C -0.037841 0.350211 0.005692 0.000778 0.004617 -0.048625 3 C 0.003795 -0.039279 -0.034933 0.003404 0.000636 0.195018 4 C 0.000536 0.006536 0.352230 -0.039614 0.004730 -0.047241 5 C 0.004693 0.000127 -0.042760 0.356561 -0.043694 0.003569 6 C -0.041819 0.004782 0.004561 -0.042636 0.360449 0.000162 7 H 0.579175 -0.005861 0.000013 -0.000193 -0.005387 -0.000061 8 H -0.005861 0.575043 -0.000150 0.000015 -0.000155 -0.000861 9 H 0.000013 -0.000150 0.571672 -0.005717 -0.000153 -0.006938 10 H -0.000193 0.000015 -0.005717 0.602140 -0.005590 -0.000053 11 H -0.005387 -0.000155 -0.000153 -0.005590 0.596781 0.000002 12 O -0.000061 -0.000861 -0.006938 -0.000053 0.000002 8.352330 13 C 0.000000 0.000010 0.002626 -0.000013 0.000000 0.228623 14 O 0.000000 0.000015 0.006241 -0.000006 0.000000 -0.076651 15 C 0.000000 -0.000037 -0.000107 0.000000 0.000000 -0.099933 16 H 0.000000 0.000001 0.000010 0.000000 0.000000 0.003541 17 H 0.000000 0.000001 -0.000022 0.000000 0.000000 0.002723 18 H 0.000000 0.000025 0.000003 0.000000 0.000000 0.002671 13 14 15 16 17 18 1 C -0.000016 0.000001 0.000005 0.000000 0.000000 0.000000 2 C -0.000010 0.000050 -0.000453 0.000004 -0.000001 0.000048 3 C -0.008816 0.000508 0.003764 -0.000078 0.000023 -0.000218 4 C -0.002758 0.001939 0.000442 0.000004 -0.000019 -0.000002 5 C 0.000286 -0.000032 0.000003 0.000000 -0.000001 0.000000 6 C 0.000027 0.000003 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000010 0.000015 -0.000037 0.000001 0.000001 0.000025 9 H 0.002626 0.006241 -0.000107 0.000010 -0.000022 0.000003 10 H -0.000013 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.228623 -0.076651 -0.099933 0.003541 0.002723 0.002671 13 C 4.310236 0.581977 0.360946 -0.024714 -0.020363 -0.019028 14 O 0.581977 8.002768 -0.072050 0.003219 0.001143 0.001122 15 C 0.360946 -0.072050 5.260630 0.358885 0.355716 0.357001 16 H -0.024714 0.003219 0.358885 0.522845 -0.022548 -0.021693 17 H -0.020363 0.001143 0.355716 -0.022548 0.520686 -0.023390 18 H -0.019028 0.001122 0.357001 -0.021693 -0.023390 0.509998 Mulliken atomic charges: 1 1 C -0.138931 2 C -0.162531 3 C 0.345161 4 C -0.137457 5 C -0.144004 6 C -0.123166 7 H 0.143423 8 H 0.149731 9 H 0.147495 10 H 0.126270 11 H 0.129762 12 O -0.511717 13 C 0.590987 14 O -0.450248 15 C -0.524812 16 H 0.180524 17 H 0.186053 18 H 0.193462 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004491 2 C -0.012800 3 C 0.345161 4 C 0.010038 5 C -0.017734 6 C 0.006596 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.511717 13 C 0.590987 14 O -0.450248 15 C 0.035226 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.017926 2 C -0.102259 3 C 0.541530 4 C -0.103688 5 C 0.024989 6 C -0.055002 7 H 0.022851 8 H 0.051823 9 H 0.053528 10 H 0.008239 11 H 0.016983 12 O -1.021601 13 C 1.253841 14 O -0.688744 15 C -0.083174 16 H 0.008426 17 H 0.022181 18 H 0.032150 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040777 2 C -0.050437 3 C 0.541530 4 C -0.050159 5 C 0.033228 6 C -0.038019 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -1.021601 13 C 1.253841 14 O -0.688744 15 C -0.020417 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1621.2855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0269 Y= -1.7866 Z= -0.9347 Tot= 2.0166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4769 YY= -55.2023 ZZ= -60.3165 XY= -3.4944 XZ= -3.1999 YZ= -3.9451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8550 YY= -0.8704 ZZ= -5.9846 XY= -3.4944 XZ= -3.1999 YZ= -3.9451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0813 YYY= -3.9068 ZZZ= -0.0066 XYY= -5.2872 XXY= -10.0578 XXZ= -1.6039 XZZ= 9.8129 YZZ= -1.0878 YYZ= -1.3097 XYZ= -2.0846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1502.0802 YYYY= -349.1947 ZZZZ= -106.0736 XXXY= -14.7952 XXXZ= -20.0589 YYYX= -2.8831 YYYZ= -8.5575 ZZZX= -1.8084 ZZZY= 4.4570 XXYY= -328.4695 XXZZ= -308.1878 YYZZ= -84.1279 XXYZ= -12.9831 YYXZ= -3.7496 ZZXY= -1.2719 N-N= 4.888563471493D+02 E-N=-2.049244486878D+03 KE= 4.558358713153D+02 Exact polarizability: 118.651 -1.232 88.691 -4.752 -4.734 43.367 Approx polarizability: 163.315 -1.033 154.674 -9.088 -5.457 68.281 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093783 -0.000163025 0.000085361 2 6 0.000092836 -0.000060571 0.000034504 3 6 0.000030965 -0.000267729 0.000043266 4 6 -0.000071937 0.000102257 -0.000008005 5 6 0.000064491 -0.000277483 0.000059856 6 6 0.000076629 0.000211957 -0.000011662 7 1 0.000141159 0.000061357 -0.000070733 8 1 -0.000124701 0.000053776 -0.000041895 9 1 0.000107119 -0.000049020 -0.000037224 10 1 -0.000099928 0.000172355 -0.000060766 11 1 -0.000059053 -0.000104188 -0.000012330 12 8 0.000358488 0.000908759 0.000333491 13 6 -0.000053521 -0.001898056 -0.000962470 14 8 -0.000197432 0.001422795 0.000581672 15 6 -0.000225529 0.000048201 0.000072753 16 1 0.000059100 -0.000046030 0.000073661 17 1 -0.000027986 -0.000177018 0.000024501 18 1 0.000023084 0.000061664 -0.000103979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898056 RMS 0.000397224 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.8563471493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 488.8563471493 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -460.124695837 A.U. after 10 cycles Convg = 0.5225D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 83.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20179 -19.14193 -10.32521 -10.25249 -10.20228 Alpha occ. eigenvalues -- -10.19635 -10.19486 -10.19289 -10.19136 -10.19065 Alpha occ. eigenvalues -- -1.10807 -1.02605 -0.85600 -0.77572 -0.75059 Alpha occ. eigenvalues -- -0.73275 -0.64180 -0.61299 -0.56723 -0.50625 Alpha occ. eigenvalues -- -0.49360 -0.48153 -0.47829 -0.44628 -0.44386 Alpha occ. eigenvalues -- -0.42585 -0.41609 -0.40434 -0.38652 -0.36505 Alpha occ. eigenvalues -- -0.36096 -0.34946 -0.31972 -0.27768 -0.25247 Alpha occ. eigenvalues -- -0.24022 Alpha virt. eigenvalues -- -0.01047 -0.00315 0.01867 0.08684 0.10636 Alpha virt. eigenvalues -- 0.14039 0.14190 0.15681 0.15937 0.16839 Alpha virt. eigenvalues -- 0.17571 0.18743 0.19245 0.23810 0.26337 Alpha virt. eigenvalues -- 0.30025 0.30301 0.33144 0.34728 0.36064 Alpha virt. eigenvalues -- 0.47000 0.50165 0.51088 0.52774 0.54136 Alpha virt. eigenvalues -- 0.55285 0.56318 0.57606 0.58283 0.58911 Alpha virt. eigenvalues -- 0.59483 0.60330 0.61076 0.61668 0.62451 Alpha virt. eigenvalues -- 0.65388 0.65832 0.67840 0.69618 0.74436 Alpha virt. eigenvalues -- 0.75785 0.81833 0.83371 0.83945 0.84068 Alpha virt. eigenvalues -- 0.85183 0.86938 0.88666 0.89442 0.90613 Alpha virt. eigenvalues -- 0.92078 0.94437 0.94543 0.96373 0.99368 Alpha virt. eigenvalues -- 1.02411 1.07619 1.08922 1.09820 1.11874 Alpha virt. eigenvalues -- 1.14383 1.17923 1.20464 1.24010 1.26748 Alpha virt. eigenvalues -- 1.37357 1.40243 1.42270 1.43587 1.44626 Alpha virt. eigenvalues -- 1.47748 1.48811 1.49147 1.50798 1.55462 Alpha virt. eigenvalues -- 1.63805 1.66540 1.73399 1.77254 1.80155 Alpha virt. eigenvalues -- 1.80429 1.81214 1.83278 1.88445 1.91478 Alpha virt. eigenvalues -- 1.93849 1.94024 1.96226 1.97321 1.98769 Alpha virt. eigenvalues -- 2.05003 2.07150 2.11441 2.13448 2.15197 Alpha virt. eigenvalues -- 2.18756 2.19966 2.23201 2.24684 2.29963 Alpha virt. eigenvalues -- 2.30556 2.37678 2.40961 2.42422 2.47398 Alpha virt. eigenvalues -- 2.57107 2.58314 2.62039 2.65557 2.68937 Alpha virt. eigenvalues -- 2.72052 2.73152 2.73880 2.78425 2.82726 Alpha virt. eigenvalues -- 2.96526 3.00878 3.06154 3.23907 3.42014 Alpha virt. eigenvalues -- 4.01664 4.08307 4.08581 4.12408 4.15713 Alpha virt. eigenvalues -- 4.27561 4.33317 4.38818 4.47007 4.74268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866849 0.522347 -0.013358 -0.038887 -0.025580 0.548318 2 C 0.522347 4.975469 0.545900 -0.069574 -0.040562 -0.037524 3 C -0.013358 0.545900 4.526307 0.518645 -0.005331 -0.039361 4 C -0.038887 -0.069574 0.518645 4.971399 0.510634 -0.036639 5 C -0.025580 -0.040562 -0.005331 0.510634 4.872089 0.546308 6 C 0.548318 -0.037524 -0.039361 -0.036639 0.546308 4.855056 7 H 0.357259 -0.041004 0.004011 0.000491 0.004867 -0.042574 8 H -0.043319 0.346904 -0.040418 0.006869 0.000047 0.005009 9 H 0.000291 0.005469 -0.035165 0.354364 -0.039746 0.004405 10 H 0.004455 0.000820 0.003208 -0.036730 0.359265 -0.040916 11 H -0.043516 0.004586 0.000645 0.004680 -0.041287 0.360977 12 O 0.003478 -0.048827 0.193667 -0.046856 0.003598 0.000155 13 C -0.000009 -0.000019 -0.008872 -0.002547 0.000269 0.000027 14 O 0.000001 0.000071 0.000963 0.001689 -0.000044 0.000003 15 C 0.000005 -0.000459 0.003796 0.000439 0.000003 0.000000 16 H 0.000000 0.000004 -0.000075 0.000004 0.000000 0.000000 17 H 0.000000 -0.000002 0.000039 -0.000018 -0.000001 0.000000 18 H 0.000000 0.000050 -0.000225 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C 0.357259 -0.043319 0.000291 0.004455 -0.043516 0.003478 2 C -0.041004 0.346904 0.005469 0.000820 0.004586 -0.048827 3 C 0.004011 -0.040418 -0.035165 0.003208 0.000645 0.193667 4 C 0.000491 0.006869 0.354364 -0.036730 0.004680 -0.046856 5 C 0.004867 0.000047 -0.039746 0.359265 -0.041287 0.003598 6 C -0.042574 0.005009 0.004405 -0.040916 0.360977 0.000155 7 H 0.602842 -0.006332 0.000013 -0.000192 -0.005535 -0.000063 8 H -0.006332 0.603131 -0.000150 0.000015 -0.000159 -0.000771 9 H 0.000013 -0.000150 0.551328 -0.005306 -0.000149 -0.006818 10 H -0.000192 0.000015 -0.005306 0.573750 -0.005327 -0.000051 11 H -0.005535 -0.000159 -0.000149 -0.005327 0.591424 0.000002 12 O -0.000063 -0.000771 -0.006818 -0.000051 0.000002 8.364489 13 C 0.000000 0.000000 0.002566 -0.000012 0.000000 0.224767 14 O 0.000000 0.000015 0.005984 -0.000006 0.000000 -0.076552 15 C 0.000000 -0.000040 -0.000101 0.000000 0.000000 -0.101544 16 H 0.000000 0.000001 0.000010 0.000000 0.000000 0.003454 17 H 0.000000 0.000001 -0.000021 0.000000 0.000000 0.003006 18 H 0.000000 0.000028 0.000003 0.000000 0.000000 0.002909 13 14 15 16 17 18 1 C -0.000009 0.000001 0.000005 0.000000 0.000000 0.000000 2 C -0.000019 0.000071 -0.000459 0.000004 -0.000002 0.000050 3 C -0.008872 0.000963 0.003796 -0.000075 0.000039 -0.000225 4 C -0.002547 0.001689 0.000439 0.000004 -0.000018 -0.000002 5 C 0.000269 -0.000044 0.000003 0.000000 -0.000001 0.000000 6 C 0.000027 0.000003 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000015 -0.000040 0.000001 0.000001 0.000028 9 H 0.002566 0.005984 -0.000101 0.000010 -0.000021 0.000003 10 H -0.000012 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.224767 -0.076552 -0.101544 0.003454 0.003006 0.002909 13 C 4.313077 0.584743 0.357302 -0.023725 -0.020505 -0.019668 14 O 0.584743 7.986677 -0.071617 0.003365 0.001049 0.001133 15 C 0.357302 -0.071617 5.267844 0.360290 0.355758 0.353832 16 H -0.023725 0.003365 0.360290 0.510606 -0.021505 -0.022177 17 H -0.020505 0.001049 0.355758 -0.021505 0.522686 -0.025090 18 H -0.019668 0.001133 0.353832 -0.022177 -0.025090 0.532152 Mulliken atomic charges: 1 1 C -0.138333 2 C -0.163646 3 C 0.345623 4 C -0.137961 5 C -0.144527 6 C -0.123243 7 H 0.126218 8 H 0.129169 9 H 0.163025 10 H 0.147026 11 H 0.133659 12 O -0.518042 13 C 0.592605 14 O -0.437473 15 C -0.525508 16 H 0.189748 17 H 0.184603 18 H 0.177056 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012116 2 C -0.034476 3 C 0.345623 4 C 0.025064 5 C 0.002499 6 C 0.010416 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.518042 13 C 0.592605 14 O -0.437473 15 C 0.025900 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.014904 2 C -0.103791 3 C 0.539475 4 C -0.101478 5 C 0.028908 6 C -0.055321 7 H 0.008696 8 H 0.036379 9 H 0.064111 10 H 0.025110 11 H 0.020208 12 O -1.027401 13 C 1.248832 14 O -0.672674 15 C -0.078929 16 H 0.015043 17 H 0.019774 18 H 0.018157 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023599 2 C -0.067412 3 C 0.539475 4 C -0.037367 5 C 0.054019 6 C -0.035113 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -1.027401 13 C 1.248832 14 O -0.672674 15 C -0.025956 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1621.3623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0151 Y= -0.9340 Z= -0.9804 Tot= 1.3542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5096 YY= -55.2947 ZZ= -60.2947 XY= -3.9592 XZ= -2.9600 YZ= -3.9129 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8568 YY= -0.9284 ZZ= -5.9284 XY= -3.9592 XZ= -2.9600 YZ= -3.9129 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.7609 YYY= 0.2104 ZZZ= -0.1002 XYY= -5.5609 XXY= -5.3036 XXZ= -1.7756 XZZ= 9.8291 YZZ= -0.4738 YYZ= -1.6868 XYZ= -2.0122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1501.9480 YYYY= -349.9618 ZZZZ= -106.0097 XXXY= -16.8628 XXXZ= -18.0284 YYYX= -6.7577 YYYZ= -8.4551 ZZZX= -1.2652 ZZZY= 4.4842 XXYY= -329.8350 XXZZ= -308.3078 YYZZ= -84.0818 XXYZ= -12.5116 YYXZ= -2.7757 ZZXY= -1.6083 N-N= 4.888563471493D+02 E-N=-2.049230627498D+03 KE= 4.558364983096D+02 Exact polarizability: 118.435 -1.219 88.823 -4.799 -4.768 43.390 Approx polarizability: 163.031 -1.147 154.950 -9.147 -5.458 68.342 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085256 0.000167214 -0.000088902 2 6 -0.000090477 0.000059562 -0.000037501 3 6 -0.000031986 0.000269543 -0.000044233 4 6 0.000080805 -0.000100699 0.000006707 5 6 -0.000065823 0.000280675 -0.000057772 6 6 -0.000081325 -0.000209498 0.000009626 7 1 -0.000153844 -0.000078181 0.000073105 8 1 0.000130470 -0.000083223 0.000045340 9 1 -0.000098157 0.000066661 0.000031889 10 1 0.000094494 -0.000137344 0.000053341 11 1 0.000057506 0.000111545 0.000008325 12 8 -0.000356184 -0.000921495 -0.000333247 13 6 0.000056408 0.001885296 0.000964027 14 8 0.000199749 -0.001397521 -0.000575999 15 6 0.000222558 -0.000038065 -0.000079766 16 1 -0.000056098 0.000046428 -0.000065236 17 1 0.000030656 0.000170609 -0.000021544 18 1 -0.000024008 -0.000091507 0.000111841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885296 RMS 0.000395013 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.8563471493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 488.8563471493 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -460.126338112 A.U. after 10 cycles Convg = 0.3854D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20135 -19.14343 -10.32611 -10.25209 -10.20058 Alpha occ. eigenvalues -- -10.19537 -10.19388 -10.19358 -10.19197 -10.19092 Alpha occ. eigenvalues -- -1.10821 -1.02716 -0.85581 -0.77505 -0.75039 Alpha occ. eigenvalues -- -0.73213 -0.64143 -0.61275 -0.56702 -0.50627 Alpha occ. eigenvalues -- -0.49349 -0.48180 -0.47814 -0.44652 -0.44330 Alpha occ. eigenvalues -- -0.42559 -0.41552 -0.40376 -0.38600 -0.36517 Alpha occ. eigenvalues -- -0.36102 -0.34942 -0.32022 -0.27913 -0.25238 Alpha occ. eigenvalues -- -0.24007 Alpha virt. eigenvalues -- -0.01074 -0.00293 0.01852 0.08725 0.10926 Alpha virt. eigenvalues -- 0.14060 0.14194 0.15770 0.15968 0.17140 Alpha virt. eigenvalues -- 0.17749 0.18782 0.19015 0.23876 0.26346 Alpha virt. eigenvalues -- 0.30034 0.30326 0.33103 0.34689 0.36012 Alpha virt. eigenvalues -- 0.47011 0.50237 0.51052 0.52836 0.54166 Alpha virt. eigenvalues -- 0.55443 0.56300 0.57691 0.58301 0.58959 Alpha virt. eigenvalues -- 0.59559 0.60443 0.61134 0.61621 0.62428 Alpha virt. eigenvalues -- 0.65433 0.65801 0.67771 0.69631 0.74469 Alpha virt. eigenvalues -- 0.75808 0.81961 0.83417 0.83905 0.84086 Alpha virt. eigenvalues -- 0.85070 0.86931 0.88715 0.89473 0.90519 Alpha virt. eigenvalues -- 0.92075 0.94446 0.94704 0.96378 0.99379 Alpha virt. eigenvalues -- 1.02320 1.07580 1.08930 1.09676 1.11858 Alpha virt. eigenvalues -- 1.14387 1.17993 1.20508 1.23950 1.26768 Alpha virt. eigenvalues -- 1.37361 1.40244 1.42273 1.43594 1.44687 Alpha virt. eigenvalues -- 1.47748 1.48827 1.49195 1.50808 1.55430 Alpha virt. eigenvalues -- 1.63823 1.66535 1.73375 1.77181 1.80041 Alpha virt. eigenvalues -- 1.80408 1.81228 1.83305 1.88441 1.91466 Alpha virt. eigenvalues -- 1.93880 1.94012 1.96238 1.97328 1.98763 Alpha virt. eigenvalues -- 2.04969 2.07167 2.11456 2.13474 2.15209 Alpha virt. eigenvalues -- 2.18852 2.20070 2.23223 2.24717 2.29983 Alpha virt. eigenvalues -- 2.30568 2.37718 2.40984 2.42426 2.47428 Alpha virt. eigenvalues -- 2.57118 2.58280 2.62044 2.65518 2.68944 Alpha virt. eigenvalues -- 2.72060 2.73158 2.73884 2.78442 2.82708 Alpha virt. eigenvalues -- 2.96235 3.00849 3.06193 3.23915 3.42031 Alpha virt. eigenvalues -- 4.01473 4.08386 4.08579 4.12388 4.15751 Alpha virt. eigenvalues -- 4.27610 4.33334 4.38850 4.47026 4.74290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863872 0.522849 -0.013537 -0.038712 -0.025516 0.548384 2 C 0.522849 4.972179 0.545914 -0.069977 -0.040457 -0.037767 3 C -0.013537 0.545914 4.524866 0.518810 -0.005364 -0.039226 4 C -0.038712 -0.069977 0.518810 4.972019 0.510581 -0.036400 5 C -0.025516 -0.040457 -0.005364 0.510581 4.875329 0.546279 6 C 0.548384 -0.037767 -0.039226 -0.036400 0.546279 4.856007 7 H 0.358128 -0.039708 0.003924 0.000508 0.004803 -0.042466 8 H -0.042011 0.348286 -0.039665 0.006721 0.000082 0.004906 9 H 0.000273 0.005541 -0.034849 0.353744 -0.040931 0.004456 10 H 0.004537 0.000802 0.003287 -0.037788 0.358251 -0.041776 11 H -0.043104 0.004617 0.000637 0.004716 -0.042390 0.360571 12 O 0.003448 -0.048732 0.194208 -0.046768 0.003584 0.000160 13 C -0.000011 -0.000051 -0.008699 -0.002672 0.000267 0.000027 14 O 0.000001 0.000063 0.000754 0.001754 -0.000044 0.000003 15 C 0.000005 -0.000454 0.003786 0.000437 0.000002 0.000000 16 H 0.000000 0.000004 -0.000076 0.000004 0.000000 0.000000 17 H 0.000000 -0.000002 0.000030 -0.000018 -0.000001 0.000000 18 H 0.000000 0.000050 -0.000228 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C 0.358128 -0.042011 0.000273 0.004537 -0.043104 0.003448 2 C -0.039708 0.348286 0.005541 0.000802 0.004617 -0.048732 3 C 0.003924 -0.039665 -0.034849 0.003287 0.000637 0.194208 4 C 0.000508 0.006721 0.353744 -0.037788 0.004716 -0.046768 5 C 0.004803 0.000082 -0.040931 0.358251 -0.042390 0.003584 6 C -0.042466 0.004906 0.004456 -0.041776 0.360571 0.000160 7 H 0.594422 -0.006138 0.000013 -0.000193 -0.005500 -0.000062 8 H -0.006138 0.590772 -0.000150 0.000015 -0.000157 -0.000797 9 H 0.000013 -0.000150 0.557765 -0.005460 -0.000151 -0.006863 10 H -0.000193 0.000015 -0.005460 0.585470 -0.005450 -0.000051 11 H -0.005500 -0.000157 -0.000151 -0.005450 0.595557 0.000002 12 O -0.000062 -0.000797 -0.006863 -0.000051 0.000002 8.354067 13 C 0.000000 0.000009 0.002546 -0.000013 0.000000 0.228252 14 O 0.000000 0.000015 0.006072 -0.000006 0.000000 -0.076652 15 C 0.000000 -0.000039 -0.000102 0.000000 0.000000 -0.100287 16 H 0.000000 0.000001 0.000010 0.000000 0.000000 0.003527 17 H 0.000000 0.000001 -0.000021 0.000000 0.000000 0.002791 18 H 0.000000 0.000026 0.000003 0.000000 0.000000 0.002693 13 14 15 16 17 18 1 C -0.000011 0.000001 0.000005 0.000000 0.000000 0.000000 2 C -0.000051 0.000063 -0.000454 0.000004 -0.000002 0.000050 3 C -0.008699 0.000754 0.003786 -0.000076 0.000030 -0.000228 4 C -0.002672 0.001754 0.000437 0.000004 -0.000018 -0.000002 5 C 0.000267 -0.000044 0.000002 0.000000 -0.000001 0.000000 6 C 0.000027 0.000003 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000009 0.000015 -0.000039 0.000001 0.000001 0.000026 9 H 0.002546 0.006072 -0.000102 0.000010 -0.000021 0.000003 10 H -0.000013 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.228252 -0.076652 -0.100287 0.003527 0.002791 0.002693 13 C 4.310689 0.582482 0.360239 -0.024548 -0.020092 -0.019396 14 O 0.582482 8.000601 -0.072068 0.003251 0.001068 0.001188 15 C 0.360239 -0.072068 5.262166 0.359114 0.357490 0.354635 16 H -0.024548 0.003251 0.359114 0.520851 -0.021500 -0.022673 17 H -0.020092 0.001068 0.357490 -0.021500 0.509563 -0.023677 18 H -0.019396 0.001188 0.354635 -0.022673 -0.023677 0.525423 Mulliken atomic charges: 1 1 C -0.138605 2 C -0.163154 3 C 0.345429 4 C -0.136958 5 C -0.144478 6 C -0.123156 7 H 0.132269 8 H 0.138122 9 H 0.158103 10 H 0.138374 11 H 0.130651 12 O -0.512520 13 C 0.590969 14 O -0.448483 15 C -0.524925 16 H 0.182036 17 H 0.194366 18 H 0.181958 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006336 2 C -0.025032 3 C 0.345429 4 C 0.021145 5 C -0.006104 6 C 0.007495 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.512520 13 C 0.590969 14 O -0.448483 15 C 0.033435 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.015779 2 C -0.103081 3 C 0.540951 4 C -0.101931 5 C 0.027273 6 C -0.055116 7 H 0.013673 8 H 0.043122 9 H 0.060713 10 H 0.018073 11 H 0.017704 12 O -1.022336 13 C 1.253290 14 O -0.686577 15 C -0.082479 16 H 0.009475 17 H 0.028460 18 H 0.023007 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029452 2 C -0.059959 3 C 0.540951 4 C -0.041218 5 C 0.045347 6 C -0.037412 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -1.022336 13 C 1.253290 14 O -0.686577 15 C -0.021538 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1621.3685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0438 Y= -1.3376 Z= -1.1657 Tot= 1.7748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5681 YY= -55.2722 ZZ= -60.2670 XY= -3.8522 XZ= -3.1708 YZ= -3.9262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8010 YY= -0.9030 ZZ= -5.8979 XY= -3.8522 XZ= -3.1708 YZ= -3.9262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3341 YYY= -1.6204 ZZZ= -0.4494 XYY= -5.4605 XXY= -7.6016 XXZ= -3.0315 XZZ= 9.9833 YZZ= -0.7711 YYZ= -1.7976 XYZ= -2.0122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1503.4533 YYYY= -349.6787 ZZZZ= -105.8445 XXXY= -16.8829 XXXZ= -20.6858 YYYX= -5.2857 YYYZ= -8.5213 ZZZX= -1.9402 ZZZY= 4.4796 XXYY= -329.5117 XXZZ= -307.8160 YYZZ= -84.1040 XXYZ= -12.4640 YYXZ= -3.1942 ZZXY= -1.7675 N-N= 4.888563471493D+02 E-N=-2.049237289090D+03 KE= 4.558359179916D+02 Exact polarizability: 118.631 -1.201 88.771 -4.742 -4.762 43.315 Approx polarizability: 163.276 -1.057 154.802 -9.083 -5.492 68.213 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051337 0.000102815 0.000187199 2 6 0.000030200 0.000012054 0.000217491 3 6 0.000024021 0.000060559 -0.000224206 4 6 0.000031977 0.000064572 0.000172555 5 6 0.000030887 0.000078843 0.000186012 6 6 0.000048468 -0.000015922 0.000221051 7 1 -0.000054879 -0.000074940 -0.000189289 8 1 -0.000001085 -0.000051393 -0.000216613 9 1 -0.000058595 -0.000055661 -0.000207575 10 1 0.000008506 -0.000061260 -0.000204189 11 1 -0.000044142 -0.000013144 -0.000213980 12 8 0.000336077 0.000346789 0.000645442 13 6 -0.000157750 -0.001096660 -0.001200960 14 8 -0.000144763 0.000642529 0.000986673 15 6 -0.000127429 0.000085843 -0.000030829 16 1 0.000044037 0.000068835 -0.000103160 17 1 0.000024613 0.000010324 0.000109589 18 1 -0.000041480 -0.000104183 -0.000135212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200960 RMS 0.000314137 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.8563471493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 488.8563471493 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -460.124914411 A.U. after 10 cycles Convg = 0.3907D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20156 -19.14195 -10.32511 -10.25242 -10.20157 Alpha occ. eigenvalues -- -10.19484 -10.19453 -10.19327 -10.19286 -10.19080 Alpha occ. eigenvalues -- -1.10792 -1.02603 -0.85597 -0.77542 -0.75060 Alpha occ. eigenvalues -- -0.73249 -0.64169 -0.61293 -0.56717 -0.50615 Alpha occ. eigenvalues -- -0.49325 -0.48154 -0.47810 -0.44636 -0.44368 Alpha occ. eigenvalues -- -0.42588 -0.41546 -0.40412 -0.38618 -0.36502 Alpha occ. eigenvalues -- -0.36093 -0.34961 -0.31966 -0.27771 -0.25251 Alpha occ. eigenvalues -- -0.24023 Alpha virt. eigenvalues -- -0.01041 -0.00314 0.01875 0.08738 0.10734 Alpha virt. eigenvalues -- 0.14069 0.14180 0.15692 0.15993 0.16936 Alpha virt. eigenvalues -- 0.17830 0.18733 0.18956 0.23805 0.26332 Alpha virt. eigenvalues -- 0.30036 0.30339 0.33136 0.34746 0.36035 Alpha virt. eigenvalues -- 0.47006 0.50190 0.51138 0.52744 0.54167 Alpha virt. eigenvalues -- 0.55349 0.56282 0.57642 0.58365 0.58929 Alpha virt. eigenvalues -- 0.59484 0.60325 0.61053 0.61627 0.62456 Alpha virt. eigenvalues -- 0.65398 0.65863 0.67851 0.69631 0.74415 Alpha virt. eigenvalues -- 0.75771 0.82020 0.83367 0.83797 0.84067 Alpha virt. eigenvalues -- 0.85206 0.86956 0.88657 0.89535 0.90634 Alpha virt. eigenvalues -- 0.92097 0.94459 0.94566 0.96400 0.99253 Alpha virt. eigenvalues -- 1.02400 1.07647 1.08897 1.09788 1.11934 Alpha virt. eigenvalues -- 1.14334 1.18044 1.20478 1.23933 1.26749 Alpha virt. eigenvalues -- 1.37349 1.40295 1.42262 1.43566 1.44668 Alpha virt. eigenvalues -- 1.47755 1.48830 1.49172 1.50790 1.55464 Alpha virt. eigenvalues -- 1.63802 1.66562 1.73408 1.77232 1.80158 Alpha virt. eigenvalues -- 1.80432 1.81242 1.83309 1.88460 1.91465 Alpha virt. eigenvalues -- 1.93877 1.94051 1.96226 1.97310 1.98770 Alpha virt. eigenvalues -- 2.05010 2.07162 2.11434 2.13466 2.15199 Alpha virt. eigenvalues -- 2.18794 2.20009 2.23209 2.24692 2.29966 Alpha virt. eigenvalues -- 2.30550 2.37708 2.40972 2.42450 2.47410 Alpha virt. eigenvalues -- 2.57122 2.58279 2.62052 2.65571 2.68936 Alpha virt. eigenvalues -- 2.72051 2.73155 2.73886 2.78431 2.82724 Alpha virt. eigenvalues -- 2.96500 3.00881 3.06165 3.23921 3.42014 Alpha virt. eigenvalues -- 4.01649 4.08370 4.08581 4.12362 4.15739 Alpha virt. eigenvalues -- 4.27579 4.33319 4.38839 4.47032 4.74266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862395 0.522575 -0.013430 -0.038731 -0.025594 0.548279 2 C 0.522575 4.971325 0.545649 -0.069959 -0.040521 -0.037835 3 C -0.013430 0.545649 4.526015 0.518990 -0.005481 -0.039308 4 C -0.038731 -0.069959 0.518990 4.975485 0.510477 -0.036406 5 C -0.025594 -0.040521 -0.005481 0.510477 4.876436 0.546496 6 C 0.548279 -0.037835 -0.039308 -0.036406 0.546496 4.855311 7 H 0.358792 -0.039095 0.003880 0.000520 0.004754 -0.041936 8 H -0.041415 0.349037 -0.040028 0.006679 0.000094 0.004882 9 H 0.000256 0.005618 -0.035272 0.352955 -0.041537 0.004508 10 H 0.004568 0.000798 0.003322 -0.038516 0.357779 -0.041764 11 H -0.042424 0.004586 0.000644 0.004694 -0.042583 0.360862 12 O 0.003471 -0.048713 0.194440 -0.047337 0.003584 0.000157 13 C -0.000013 0.000020 -0.008993 -0.002630 0.000288 0.000026 14 O 0.000000 0.000057 0.000718 0.001874 -0.000032 0.000003 15 C 0.000005 -0.000458 0.003774 0.000444 0.000003 0.000000 16 H 0.000000 0.000004 -0.000076 0.000004 0.000000 0.000000 17 H 0.000000 -0.000002 0.000032 -0.000019 -0.000001 0.000000 18 H 0.000000 0.000048 -0.000216 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.358792 -0.041415 0.000256 0.004568 -0.042424 0.003471 2 C -0.039095 0.349037 0.005618 0.000798 0.004586 -0.048713 3 C 0.003880 -0.040028 -0.035272 0.003322 0.000644 0.194440 4 C 0.000520 0.006679 0.352955 -0.038516 0.004694 -0.047337 5 C 0.004754 0.000094 -0.041537 0.357779 -0.042583 0.003584 6 C -0.041936 0.004882 0.004508 -0.041764 0.360862 0.000157 7 H 0.587340 -0.006046 0.000013 -0.000192 -0.005421 -0.000062 8 H -0.006046 0.587003 -0.000151 0.000015 -0.000156 -0.000836 9 H 0.000013 -0.000151 0.565040 -0.005555 -0.000152 -0.006893 10 H -0.000192 0.000015 -0.005555 0.590025 -0.005463 -0.000052 11 H -0.005421 -0.000156 -0.000152 -0.005463 0.592649 0.000002 12 O -0.000062 -0.000836 -0.006893 -0.000052 0.000002 8.362781 13 C 0.000000 0.000001 0.002649 -0.000013 0.000000 0.225137 14 O 0.000000 0.000015 0.006151 -0.000006 0.000000 -0.076549 15 C 0.000000 -0.000038 -0.000105 0.000000 0.000000 -0.101180 16 H 0.000000 0.000001 0.000010 0.000000 0.000000 0.003468 17 H 0.000000 0.000001 -0.000022 0.000000 0.000000 0.002939 18 H 0.000000 0.000026 0.000003 0.000000 0.000000 0.002881 13 14 15 16 17 18 1 C -0.000013 0.000000 0.000005 0.000000 0.000000 0.000000 2 C 0.000020 0.000057 -0.000458 0.000004 -0.000002 0.000048 3 C -0.008993 0.000718 0.003774 -0.000076 0.000032 -0.000216 4 C -0.002630 0.001874 0.000444 0.000004 -0.000019 -0.000001 5 C 0.000288 -0.000032 0.000003 0.000000 -0.000001 0.000000 6 C 0.000026 0.000003 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000001 0.000015 -0.000038 0.000001 0.000001 0.000026 9 H 0.002649 0.006151 -0.000105 0.000010 -0.000022 0.000003 10 H -0.000013 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.225137 -0.076549 -0.101180 0.003468 0.002939 0.002881 13 C 4.312611 0.584236 0.358032 -0.023891 -0.020781 -0.019295 14 O 0.584236 7.988850 -0.071602 0.003334 0.001125 0.001068 15 C 0.358032 -0.071602 5.266297 0.360094 0.353772 0.356348 16 H -0.023891 0.003334 0.360094 0.512566 -0.022553 -0.021207 17 H -0.020781 0.001125 0.353772 -0.022553 0.534092 -0.024792 18 H -0.019295 0.001068 0.356348 -0.021207 -0.024792 0.516520 Mulliken atomic charges: 1 1 C -0.138735 2 C -0.163134 3 C 0.345341 4 C -0.138524 5 C -0.144162 6 C -0.123275 7 H 0.137452 8 H 0.140915 9 H 0.152484 10 H 0.135054 11 H 0.132761 12 O -0.517239 13 C 0.592617 14 O -0.439244 15 C -0.525385 16 H 0.188246 17 H 0.176209 18 H 0.188618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001282 2 C -0.022219 3 C 0.345341 4 C 0.013961 5 C -0.009108 6 C 0.009486 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.517239 13 C 0.592617 14 O -0.439244 15 C 0.027688 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.017009 2 C -0.103013 3 C 0.540036 4 C -0.103258 5 C 0.026562 6 C -0.055238 7 H 0.017928 8 H 0.045160 9 H 0.056957 10 H 0.015370 11 H 0.019477 12 O -1.026677 13 C 1.249376 14 O -0.674854 15 C -0.079599 16 H 0.014000 17 H 0.013410 18 H 0.027355 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034937 2 C -0.057853 3 C 0.540036 4 C -0.046301 5 C 0.041932 6 C -0.035761 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -1.026677 13 C 1.249376 14 O -0.674854 15 C -0.024834 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1621.2753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -1.3833 Z= -0.7490 Tot= 1.5730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4177 YY= -55.2196 ZZ= -60.3447 XY= -3.6022 XZ= -2.9878 YZ= -3.9329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9097 YY= -0.8923 ZZ= -6.0174 XY= -3.6022 XZ= -2.9878 YZ= -3.9329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.5032 YYY= -2.0783 ZZZ= 0.3445 XYY= -5.3937 XXY= -7.7618 XXZ= -0.3425 XZZ= 9.6559 YZZ= -0.7902 YYZ= -1.1985 XYZ= -2.0842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1500.5564 YYYY= -349.4194 ZZZZ= -106.2430 XXXY= -14.7809 XXXZ= -17.3815 YYYX= -4.3646 YYYZ= -8.5003 ZZZX= -1.1266 ZZZY= 4.4590 XXYY= -328.7596 XXZZ= -308.6877 YYZZ= -84.1019 XXYZ= -13.0395 YYXZ= -3.3291 ZZXY= -1.1116 N-N= 4.888563471493D+02 E-N=-2.049238262700D+03 KE= 4.558364208067D+02 Exact polarizability: 118.453 -1.249 88.736 -4.809 -4.738 43.443 Approx polarizability: 163.069 -1.122 154.808 -9.152 -5.421 68.412 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051824 -0.000100243 -0.000182921 2 6 -0.000031624 -0.000011764 -0.000214301 3 6 -0.000030988 -0.000059320 0.000222018 4 6 -0.000027570 -0.000064677 -0.000181451 5 6 -0.000032580 -0.000077177 -0.000190521 6 6 -0.000048458 0.000022021 -0.000223298 7 1 0.000050791 0.000077178 0.000191423 8 1 -0.000000822 0.000050954 0.000218849 9 1 0.000062042 0.000057990 0.000202726 10 1 -0.000006032 0.000065782 0.000197860 11 1 0.000042964 0.000018501 0.000210992 12 8 -0.000331254 -0.000353524 -0.000646685 13 6 0.000155293 0.001088836 0.001197583 14 8 0.000146516 -0.000634991 -0.000971772 15 6 0.000126930 -0.000088009 0.000049728 16 1 -0.000041583 -0.000074031 0.000112524 17 1 -0.000020549 -0.000013948 -0.000133592 18 1 0.000038749 0.000096422 0.000140841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197583 RMS 0.000312582 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.0856364891D-03 Isotropic polarizability= 83.56 Bohr**3. 1 2 3 1 0.118557D+03 2 -0.122471D+01 0.887545D+02 3 -0.477528D+01 -0.475033D+01 0.433787D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.1241227390D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 17 D= 2.6206399414D-03 Max difference in off-diagonal hyperpolarizabilities= 3.4970517181D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.683206D+02 K= 2 block: 1 2 1 0.573138D+02 2 -0.347043D+01 -0.348448D+02 K= 3 block: 1 2 3 1 0.469389D+02 2 0.125553D+02 0.917967D+01 3 0.174954D+02 -0.627368D+01 -0.340363D+02 Full mass-weighted force constant matrix: Low frequencies --- -8.3476 -5.2994 -0.0003 0.0006 0.0008 4.4377 Low frequencies --- 30.6094 68.0044 92.9214 Diagonal vibrational polarizability: 22.6960343 27.9963719 44.0535219 Diagonal vibrational hyperpolarizability: 23.9806255 -762.3415467 -1061.6611923 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 30.5588 68.0021 92.9167 Red. masses -- 4.7553 1.8369 1.5747 Frc consts -- 0.0026 0.0050 0.0080 IR Inten -- 1.7612 1.7720 0.7141 Raman Activ -- 5.4204 1.2426 0.9026 Depolar (P) -- 0.7251 0.6759 0.7340 Depolar (U) -- 0.8406 0.8066 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.17 -0.04 0.01 -0.04 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.11 -0.04 -0.01 0.04 0.02 0.00 -0.04 3 6 -0.01 0.00 0.08 0.00 -0.02 0.08 0.00 0.01 -0.06 4 6 0.00 0.03 0.20 0.02 -0.02 0.05 -0.02 0.01 -0.03 5 6 -0.01 0.01 0.14 0.02 0.00 -0.03 -0.01 0.00 0.03 6 6 -0.03 -0.03 -0.04 -0.02 0.01 -0.08 0.01 -0.01 0.07 7 1 -0.06 -0.09 -0.32 -0.07 0.02 -0.07 0.04 -0.02 0.05 8 1 -0.05 -0.06 -0.21 -0.06 -0.02 0.07 0.04 0.01 -0.06 9 1 0.01 0.06 0.35 0.05 -0.03 0.08 -0.03 0.02 -0.05 10 1 0.01 0.02 0.24 0.04 0.00 -0.06 -0.03 0.00 0.06 11 1 -0.04 -0.04 -0.09 -0.02 0.02 -0.15 0.01 -0.02 0.13 12 8 -0.01 -0.03 0.14 0.00 -0.05 0.13 0.00 0.02 -0.06 13 6 0.03 0.04 -0.04 0.01 0.00 0.01 -0.01 0.00 0.00 14 8 0.10 0.20 -0.27 0.04 0.02 -0.01 -0.02 0.04 -0.07 15 6 -0.01 -0.12 0.09 0.00 0.06 -0.13 0.00 -0.07 0.13 16 1 0.03 -0.04 -0.11 0.01 -0.16 0.21 -0.02 -0.34 0.58 17 1 -0.04 -0.43 0.11 0.09 0.59 -0.16 0.28 0.39 0.12 18 1 -0.04 0.00 0.37 -0.09 -0.14 -0.62 -0.26 -0.25 -0.29 4 5 6 A A A Frequencies -- 135.5905 267.4370 328.5732 Red. masses -- 4.7806 5.1359 3.5579 Frc consts -- 0.0518 0.2164 0.2263 IR Inten -- 3.2855 1.9880 1.2187 Raman Activ -- 2.0742 2.3676 3.1285 Depolar (P) -- 0.7241 0.5854 0.3213 Depolar (U) -- 0.8400 0.7385 0.4864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.01 0.04 0.01 0.01 0.12 -0.04 -0.02 2 6 -0.07 -0.08 -0.10 0.07 0.06 0.24 0.10 -0.03 0.01 3 6 0.02 -0.14 -0.06 0.04 0.04 0.12 0.03 0.01 0.01 4 6 0.13 -0.10 -0.02 0.06 0.07 0.25 0.10 0.02 0.00 5 6 0.17 0.05 0.09 0.04 0.02 0.04 0.12 0.01 0.00 6 6 0.08 0.13 0.12 0.01 -0.04 -0.23 0.15 -0.02 -0.02 7 1 -0.11 0.12 -0.02 0.03 0.00 -0.04 0.09 -0.02 -0.03 8 1 -0.17 -0.13 -0.15 0.08 0.08 0.31 0.16 -0.01 0.01 9 1 0.19 -0.15 -0.03 0.07 0.08 0.35 0.13 -0.01 -0.01 10 1 0.27 0.10 0.16 0.03 0.02 0.02 0.09 0.00 0.01 11 1 0.12 0.24 0.23 -0.04 -0.10 -0.53 0.15 -0.03 -0.04 12 8 0.03 -0.18 0.03 -0.01 -0.02 -0.21 -0.03 0.04 0.04 13 6 -0.08 0.00 -0.01 -0.05 -0.06 -0.12 -0.10 0.08 0.05 14 8 -0.24 0.02 -0.09 -0.18 -0.10 -0.10 -0.15 0.08 0.04 15 6 0.03 0.21 0.06 0.03 0.03 0.06 -0.26 -0.12 -0.09 16 1 -0.09 0.38 0.06 -0.08 0.09 0.20 -0.02 -0.34 -0.23 17 1 0.09 0.18 0.06 0.23 0.03 0.08 -0.48 -0.15 -0.11 18 1 0.21 0.24 0.10 0.04 0.04 0.08 -0.47 -0.15 -0.12 7 8 9 A A A Frequencies -- 380.8248 422.4734 511.4356 Red. masses -- 5.5782 3.0641 3.2379 Frc consts -- 0.4766 0.3222 0.4990 IR Inten -- 1.7822 0.0437 6.0278 Raman Activ -- 0.9193 0.1282 0.3538 Depolar (P) -- 0.6655 0.6651 0.4499 Depolar (U) -- 0.7991 0.7989 0.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.01 0.03 0.04 0.21 0.00 -0.03 -0.13 2 6 0.13 0.18 -0.10 -0.03 -0.05 -0.20 0.01 -0.04 0.00 3 6 0.04 0.23 -0.02 0.00 -0.01 0.00 0.01 0.05 0.31 4 6 -0.04 0.22 -0.05 0.04 0.03 0.21 0.00 -0.01 0.00 5 6 -0.10 0.01 -0.03 -0.02 -0.04 -0.21 0.00 -0.01 -0.14 6 6 0.02 -0.07 0.06 0.00 0.00 -0.01 0.07 0.04 0.18 7 1 0.26 -0.12 0.02 0.05 0.10 0.45 -0.07 -0.08 -0.45 8 1 0.30 0.25 -0.15 -0.07 -0.10 -0.41 -0.02 -0.10 -0.33 9 1 -0.16 0.34 -0.01 0.07 0.07 0.46 0.00 -0.10 -0.32 10 1 -0.25 -0.04 -0.01 -0.04 -0.09 -0.43 -0.05 -0.07 -0.47 11 1 0.01 -0.16 0.15 0.01 0.01 -0.01 0.08 0.05 0.24 12 8 -0.02 -0.19 0.21 0.00 0.01 -0.01 -0.04 0.06 -0.03 13 6 -0.02 -0.18 0.04 -0.01 0.01 0.00 -0.01 0.01 -0.09 14 8 -0.15 -0.11 -0.10 0.00 0.01 0.00 -0.03 -0.05 -0.01 15 6 0.05 0.00 -0.03 -0.01 0.00 0.00 0.02 0.00 0.01 16 1 -0.04 0.15 -0.08 -0.01 -0.01 0.00 -0.04 0.00 0.11 17 1 -0.02 0.06 -0.04 -0.01 0.00 0.00 0.19 -0.05 0.03 18 1 0.28 0.00 -0.07 -0.02 0.00 0.00 -0.05 0.02 0.07 10 11 12 A A A Frequencies -- 537.3918 590.5189 628.4776 Red. masses -- 4.8417 2.8715 6.2461 Frc consts -- 0.8238 0.5900 1.4536 IR Inten -- 11.2937 3.3972 0.3493 Raman Activ -- 4.4623 1.6174 4.4629 Depolar (P) -- 0.5211 0.7472 0.7500 Depolar (U) -- 0.6852 0.8553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.04 -0.01 -0.01 0.02 0.29 0.17 -0.05 2 6 0.00 -0.09 0.01 -0.01 0.03 -0.02 0.19 -0.25 0.00 3 6 -0.17 0.03 -0.03 0.00 0.01 -0.04 -0.05 -0.13 0.01 4 6 0.06 0.09 -0.04 0.02 0.02 -0.03 -0.26 -0.13 0.03 5 6 0.09 0.06 0.00 0.02 -0.02 0.02 -0.20 0.30 0.00 6 6 0.19 -0.05 -0.05 0.00 -0.02 -0.02 0.05 0.12 -0.07 7 1 -0.04 -0.02 0.09 0.02 -0.01 0.10 0.16 0.30 0.04 8 1 0.18 -0.01 0.02 0.03 0.06 0.06 0.08 -0.28 0.09 9 1 0.19 0.00 0.01 0.00 0.07 0.07 -0.10 -0.24 0.11 10 1 -0.03 0.02 0.08 0.01 -0.01 0.11 -0.08 0.35 0.06 11 1 0.20 -0.04 -0.06 0.00 0.01 0.00 -0.01 -0.28 0.05 12 8 -0.23 0.02 0.01 -0.01 -0.07 0.12 -0.02 -0.01 0.07 13 6 -0.16 -0.10 -0.03 0.00 0.18 -0.29 -0.01 0.00 -0.05 14 8 0.24 -0.04 -0.03 0.00 -0.07 0.10 -0.01 -0.03 0.00 15 6 -0.12 0.13 0.08 0.00 0.02 -0.02 0.02 -0.01 -0.01 16 1 -0.43 0.44 0.23 -0.02 -0.16 0.28 -0.01 0.00 0.05 17 1 0.12 0.20 0.10 0.51 -0.29 0.06 0.13 -0.04 0.00 18 1 0.20 0.16 0.10 -0.51 0.09 0.28 -0.01 0.01 0.04 13 14 15 A A A Frequencies -- 674.8295 702.0718 764.5749 Red. masses -- 5.4681 2.2721 1.7605 Frc consts -- 1.4672 0.6598 0.6063 IR Inten -- 4.8345 17.5369 33.1937 Raman Activ -- 4.4672 1.0867 4.5487 Depolar (P) -- 0.1625 0.3963 0.1813 Depolar (U) -- 0.2796 0.5677 0.3069 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 -0.13 0.04 0.06 0.15 -0.02 -0.04 0.03 2 6 0.10 0.14 0.05 0.00 0.02 -0.11 -0.01 -0.02 0.07 3 6 0.16 -0.04 -0.05 0.05 0.03 0.14 -0.05 -0.02 -0.14 4 6 -0.01 -0.08 0.11 -0.01 -0.04 -0.09 -0.01 0.07 0.07 5 6 -0.06 -0.09 -0.06 0.02 0.00 0.16 -0.02 0.07 0.01 6 6 -0.15 0.05 0.12 -0.05 -0.02 -0.10 0.06 0.01 0.09 7 1 0.21 -0.03 -0.27 0.04 -0.02 -0.10 -0.14 -0.09 -0.46 8 1 -0.04 0.08 0.04 -0.08 -0.07 -0.52 0.00 -0.05 -0.16 9 1 -0.15 0.03 0.06 -0.09 -0.10 -0.51 -0.02 -0.01 -0.22 10 1 0.06 -0.07 -0.25 0.02 -0.04 -0.10 -0.16 -0.06 -0.50 11 1 -0.16 -0.04 0.11 -0.11 -0.11 -0.52 -0.03 -0.13 -0.55 12 8 0.07 -0.20 -0.08 0.01 -0.02 -0.01 0.01 -0.07 -0.01 13 6 -0.09 -0.01 -0.02 -0.01 -0.01 -0.01 0.02 0.04 0.01 14 8 0.18 0.00 0.02 0.02 -0.01 0.00 0.00 0.03 0.03 15 6 -0.29 0.13 0.07 -0.05 0.02 0.01 0.04 -0.01 -0.01 16 1 -0.35 0.18 0.11 -0.07 0.04 0.02 0.10 -0.07 -0.03 17 1 -0.25 0.11 0.08 -0.04 0.02 0.01 0.00 -0.03 -0.01 18 1 -0.29 0.14 0.08 -0.04 0.02 0.01 -0.03 -0.01 -0.01 16 17 18 A A A Frequencies -- 818.4051 840.5409 909.4223 Red. masses -- 4.1201 1.2495 1.7196 Frc consts -- 1.6259 0.5201 0.8379 IR Inten -- 16.5507 0.6830 6.2482 Raman Activ -- 4.9183 5.3344 2.8925 Depolar (P) -- 0.1158 0.6887 0.6118 Depolar (U) -- 0.2076 0.8156 0.7591 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 -0.03 0.01 0.02 0.06 -0.04 -0.03 0.02 2 6 0.06 0.07 -0.01 0.01 0.01 0.08 -0.02 -0.04 -0.09 3 6 0.00 -0.03 -0.15 0.00 0.00 -0.01 0.03 0.01 0.06 4 6 0.04 -0.14 0.05 -0.01 -0.02 -0.08 -0.02 0.01 -0.09 5 6 0.08 -0.17 0.04 -0.01 -0.02 -0.06 -0.01 0.04 0.01 6 6 -0.10 0.05 0.08 0.00 0.00 0.01 0.02 0.02 0.09 7 1 0.19 -0.03 -0.27 -0.06 -0.09 -0.46 -0.08 -0.01 -0.01 8 1 0.00 0.07 0.14 -0.07 -0.10 -0.50 0.05 0.07 0.56 9 1 0.01 -0.13 0.04 0.08 0.10 0.56 0.07 0.12 0.49 10 1 0.25 -0.17 -0.33 0.06 0.08 0.39 -0.07 0.00 -0.11 11 1 -0.16 -0.02 -0.42 -0.01 -0.01 -0.05 -0.06 -0.09 -0.54 12 8 -0.13 0.23 0.14 0.00 0.01 0.00 0.09 0.04 0.01 13 6 -0.05 -0.05 -0.03 0.00 0.00 0.00 0.03 -0.03 -0.02 14 8 -0.04 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.05 -0.03 15 6 0.04 -0.06 -0.03 0.00 0.00 0.00 -0.07 0.03 0.02 16 1 -0.18 0.16 0.08 -0.01 0.00 0.00 -0.08 0.04 0.02 17 1 0.25 0.01 -0.02 0.00 0.00 0.00 -0.10 0.03 0.02 18 1 0.27 -0.02 0.01 0.00 0.00 0.00 -0.09 0.03 0.01 19 20 21 A A A Frequencies -- 938.7312 961.6616 988.2186 Red. masses -- 3.8319 1.3368 1.2430 Frc consts -- 1.9895 0.7284 0.7152 IR Inten -- 24.7872 0.2139 0.1536 Raman Activ -- 3.7215 0.4299 0.2611 Depolar (P) -- 0.6056 0.6805 0.6066 Depolar (U) -- 0.7544 0.8099 0.7551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.04 -0.01 -0.02 -0.09 -0.01 -0.02 -0.07 2 6 -0.01 -0.04 0.10 0.01 0.01 0.08 0.00 0.01 0.03 3 6 0.06 -0.02 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.04 0.08 -0.01 -0.01 -0.07 0.00 0.00 0.03 5 6 -0.03 0.07 -0.01 0.01 0.02 0.09 -0.01 -0.01 -0.08 6 6 0.01 -0.01 -0.07 0.00 0.00 0.00 0.02 0.02 0.08 7 1 -0.19 -0.03 -0.05 0.07 0.11 0.53 0.06 0.10 0.50 8 1 -0.11 -0.16 -0.39 -0.06 -0.09 -0.44 -0.03 -0.05 -0.26 9 1 -0.07 -0.06 -0.46 0.06 0.08 0.39 -0.04 -0.05 -0.24 10 1 -0.08 0.06 -0.01 -0.07 -0.11 -0.54 0.07 0.11 0.50 11 1 0.08 0.14 0.39 0.00 0.00 0.01 -0.07 -0.11 -0.55 12 8 0.19 0.17 0.12 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.08 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 -0.14 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.16 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.26 0.14 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.14 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1021.0277 1030.9088 1055.4467 Red. masses -- 6.1294 1.8289 2.0007 Frc consts -- 3.7648 1.1452 1.3131 IR Inten -- 4.2911 55.7585 13.2752 Raman Activ -- 26.2856 4.6475 8.1553 Depolar (P) -- 0.0997 0.1707 0.1182 Depolar (U) -- 0.1813 0.2916 0.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.02 -0.04 -0.05 0.01 0.04 0.15 -0.04 2 6 -0.13 0.37 -0.06 0.00 0.02 -0.01 -0.06 -0.05 0.02 3 6 0.04 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 0.00 4 6 -0.23 -0.31 0.09 0.00 -0.01 0.00 -0.04 0.07 -0.01 5 6 -0.02 0.06 0.00 -0.02 0.06 -0.01 -0.01 -0.16 0.03 6 6 0.36 -0.06 -0.04 0.00 0.00 0.00 0.14 -0.03 -0.01 7 1 -0.01 -0.06 -0.01 -0.01 -0.07 0.02 -0.23 0.39 -0.04 8 1 -0.07 0.41 -0.07 0.02 0.03 0.01 -0.44 -0.19 0.09 9 1 -0.18 -0.35 0.17 0.01 -0.01 0.01 -0.32 0.29 -0.03 10 1 0.01 0.04 -0.07 -0.01 0.07 -0.01 -0.35 -0.29 0.11 11 1 0.38 -0.05 0.00 -0.01 -0.01 0.00 0.16 -0.03 -0.01 12 8 -0.02 0.01 0.01 0.08 -0.01 -0.01 0.04 0.00 0.00 13 6 0.03 0.00 0.00 -0.10 0.01 0.01 -0.01 0.00 0.00 14 8 0.00 -0.02 -0.01 -0.01 0.08 0.05 0.00 0.01 0.01 15 6 0.00 0.02 0.01 -0.04 -0.14 -0.10 -0.02 -0.03 -0.01 16 1 0.05 -0.03 -0.01 -0.52 0.31 0.20 -0.12 0.08 0.03 17 1 -0.06 0.00 0.01 0.52 0.02 -0.05 0.07 0.03 -0.01 18 1 -0.08 0.01 0.00 0.48 -0.03 0.08 0.11 -0.01 0.01 25 26 27 A A A Frequencies -- 1074.0587 1109.8128 1190.7771 Red. masses -- 1.7325 1.5013 1.1098 Frc consts -- 1.1776 1.0895 0.9272 IR Inten -- 7.5207 6.1038 1.4382 Raman Activ -- 0.9071 1.1345 4.5536 Depolar (P) -- 0.6826 0.7270 0.6609 Depolar (U) -- 0.8114 0.8419 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.06 -0.03 0.02 0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.09 -0.06 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.04 0.00 0.02 0.00 0.00 4 6 0.00 0.00 0.00 -0.10 -0.02 0.02 -0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.04 -0.07 0.01 -0.02 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.08 -0.02 0.01 0.06 -0.01 7 1 0.00 0.01 0.00 -0.28 0.13 0.01 0.45 -0.38 0.02 8 1 -0.02 -0.01 0.01 0.53 0.10 -0.09 -0.31 -0.13 0.07 9 1 0.01 0.00 0.00 -0.42 0.23 0.01 -0.01 0.00 0.00 10 1 -0.02 -0.01 0.01 0.24 -0.01 -0.03 -0.28 -0.09 0.06 11 1 0.00 -0.02 0.00 0.08 0.51 -0.11 0.10 0.64 -0.14 12 8 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 13 6 0.00 -0.10 0.16 -0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.02 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.09 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.01 -0.19 0.28 0.00 0.00 0.01 0.01 -0.01 0.00 17 1 0.49 -0.39 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 18 1 -0.53 0.22 0.31 0.00 0.01 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1200.2828 1237.2845 1248.3794 Red. masses -- 1.2035 3.4187 4.3348 Frc consts -- 1.0216 3.0835 3.9803 IR Inten -- 20.3779 89.0606 628.3511 Raman Activ -- 10.1051 20.3310 10.5152 Depolar (P) -- 0.3488 0.1961 0.3010 Depolar (U) -- 0.5171 0.3280 0.4628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.10 -0.05 0.02 0.02 -0.01 0.00 2 6 -0.03 -0.02 0.01 0.08 -0.01 -0.01 -0.01 -0.02 0.00 3 6 0.08 -0.01 -0.01 0.35 -0.06 -0.04 0.05 0.00 -0.01 4 6 -0.03 0.03 0.00 0.09 -0.03 -0.01 0.02 -0.01 -0.01 5 6 0.05 0.04 -0.01 -0.10 0.07 0.00 -0.01 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 7 1 0.14 -0.16 0.01 -0.50 0.27 0.01 -0.04 0.03 0.00 8 1 -0.41 -0.17 0.09 -0.03 -0.07 0.03 0.07 0.01 0.00 9 1 -0.46 0.38 0.00 -0.03 0.09 0.02 0.01 0.01 0.03 10 1 0.53 0.22 -0.12 -0.61 -0.10 0.10 -0.05 -0.01 0.01 11 1 -0.03 -0.20 0.04 0.00 0.03 0.00 -0.02 -0.02 0.01 12 8 -0.04 0.01 0.00 -0.17 0.03 0.02 -0.19 -0.05 -0.04 13 6 -0.01 0.00 0.01 -0.09 0.00 0.00 0.45 0.08 0.07 14 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 15 6 0.01 0.00 0.00 0.05 0.02 0.01 -0.12 -0.06 -0.04 16 1 0.03 -0.02 -0.01 0.19 -0.11 -0.06 -0.59 0.38 0.23 17 1 0.00 -0.01 0.00 -0.02 -0.07 0.01 0.05 0.26 -0.03 18 1 -0.01 0.00 0.00 -0.02 -0.02 -0.06 0.03 0.09 0.26 31 32 33 A A A Frequencies -- 1346.2797 1364.5585 1422.8604 Red. masses -- 2.0070 2.6072 1.3156 Frc consts -- 2.1433 2.8603 1.5693 IR Inten -- 1.8123 5.2709 53.4546 Raman Activ -- 0.2126 1.6998 8.5661 Depolar (P) -- 0.4365 0.4814 0.5557 Depolar (U) -- 0.6078 0.6499 0.7144 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.01 -0.09 0.06 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 0.01 0.19 0.06 -0.04 0.00 0.00 0.00 3 6 0.03 0.22 -0.04 0.00 -0.06 0.01 0.00 0.00 0.00 4 6 0.02 -0.05 0.01 -0.16 0.11 0.00 0.01 0.00 0.00 5 6 -0.11 -0.06 0.03 0.11 0.03 -0.02 -0.01 0.00 0.00 6 6 0.01 0.05 -0.01 -0.03 -0.18 0.04 0.00 0.00 0.00 7 1 -0.40 0.28 0.00 -0.20 0.14 0.00 -0.01 0.01 0.00 8 1 -0.41 -0.19 0.09 -0.46 -0.20 0.10 -0.01 0.00 0.00 9 1 0.35 -0.33 0.02 0.42 -0.37 0.01 -0.02 0.01 0.00 10 1 0.43 0.13 -0.08 0.18 0.06 -0.03 0.00 0.00 0.00 11 1 0.02 0.13 -0.03 0.06 0.41 -0.09 0.00 0.00 0.00 12 8 0.01 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 13 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.05 -0.01 -0.01 14 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.06 -0.03 16 1 0.01 -0.01 0.00 -0.03 0.03 0.01 -0.31 0.36 0.21 17 1 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.52 0.27 -0.11 18 1 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.52 0.03 0.27 34 35 36 A A A Frequencies -- 1499.8261 1503.1842 1504.7228 Red. masses -- 1.0547 1.7344 1.2117 Frc consts -- 1.3978 2.3090 1.6165 IR Inten -- 13.6432 5.7301 4.7683 Raman Activ -- 15.3328 3.4190 17.6098 Depolar (P) -- 0.7163 0.7422 0.7488 Depolar (U) -- 0.8347 0.8521 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.11 0.00 0.01 -0.05 0.00 0.01 2 6 0.00 -0.01 0.00 0.07 -0.05 0.00 0.04 -0.02 0.00 3 6 0.00 0.01 0.00 0.02 0.11 -0.02 0.01 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.08 -0.03 0.02 -0.04 -0.01 0.01 5 6 0.01 0.00 0.00 0.10 -0.03 -0.01 0.05 -0.02 0.00 6 6 0.00 0.01 0.00 0.01 0.11 -0.02 0.01 0.05 -0.01 7 1 0.02 -0.02 0.00 0.16 -0.23 0.02 0.08 -0.11 0.01 8 1 0.00 -0.01 0.00 -0.13 -0.14 0.05 -0.06 -0.07 0.02 9 1 0.01 -0.02 0.00 0.07 -0.17 0.02 0.03 -0.08 0.01 10 1 -0.02 -0.01 0.01 -0.25 -0.17 0.07 -0.12 -0.08 0.03 11 1 -0.01 -0.04 0.01 -0.08 -0.48 0.11 -0.04 -0.24 0.05 12 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 13 6 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 14 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.04 0.02 0.00 0.01 -0.03 0.00 -0.03 0.04 16 1 -0.26 0.26 0.22 0.03 -0.29 0.37 0.01 0.37 -0.57 17 1 -0.15 -0.64 0.04 -0.27 -0.01 -0.05 0.41 0.16 0.05 18 1 -0.06 -0.22 -0.57 0.29 0.12 0.19 -0.41 -0.12 -0.15 37 38 39 A A A Frequencies -- 1541.7716 1652.1177 1659.3543 Red. masses -- 2.2405 5.8805 5.9248 Frc consts -- 3.1379 9.4568 9.6117 IR Inten -- 59.6595 13.6048 15.4215 Raman Activ -- 0.3578 16.9292 15.8667 Depolar (P) -- 0.3464 0.6761 0.6451 Depolar (U) -- 0.5145 0.8067 0.7843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 -0.01 -0.21 0.25 -0.02 -0.19 -0.03 0.03 2 6 -0.09 -0.09 0.03 0.09 -0.13 0.01 0.32 0.14 -0.07 3 6 0.15 -0.02 -0.01 -0.07 0.28 -0.04 -0.19 -0.18 0.06 4 6 -0.06 0.12 -0.01 0.22 -0.25 0.02 0.18 0.03 -0.03 5 6 -0.12 -0.09 0.03 -0.10 0.13 -0.01 -0.30 -0.13 0.07 6 6 0.10 -0.01 -0.01 0.05 -0.29 0.05 0.15 0.19 -0.06 7 1 0.40 -0.27 0.00 0.36 -0.20 -0.01 0.01 -0.21 0.04 8 1 0.41 0.09 -0.07 0.03 -0.17 0.03 -0.41 -0.13 0.08 9 1 0.41 -0.25 -0.01 -0.37 0.22 0.01 -0.03 0.22 -0.04 10 1 0.46 0.11 -0.08 -0.01 0.18 -0.04 0.39 0.11 -0.08 11 1 0.12 -0.04 -0.01 0.16 0.32 -0.09 0.09 -0.28 0.05 12 8 -0.02 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 13 6 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.04 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 17 1 -0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1850.5569 3072.5946 3134.9692 Red. masses -- 11.5139 1.0371 1.1006 Frc consts -- 23.2316 5.7686 6.3731 IR Inten -- 209.8269 1.7836 5.1739 Raman Activ -- 5.1893 123.8112 63.8220 Depolar (P) -- 0.1271 0.0081 0.7485 Depolar (U) -- 0.2255 0.0161 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.17 0.64 0.41 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.08 -0.41 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.05 -0.03 -0.03 0.03 0.02 0.00 0.05 -0.08 16 1 -0.16 0.18 0.10 0.30 0.24 0.15 0.00 0.01 -0.02 17 1 0.09 -0.16 -0.01 0.05 -0.04 -0.64 -0.06 0.06 0.70 18 1 0.08 -0.08 -0.14 0.03 -0.60 0.25 0.04 -0.66 0.25 43 44 45 A A A Frequencies -- 3185.2639 3188.0956 3197.7111 Red. masses -- 1.1034 1.0854 1.0898 Frc consts -- 6.5957 6.4997 6.5656 IR Inten -- 7.7046 0.0734 14.3693 Raman Activ -- 77.1761 51.0773 109.9018 Depolar (P) -- 0.6625 0.6792 0.7446 Depolar (U) -- 0.7970 0.8089 0.8536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.01 -0.03 -0.04 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.02 -0.06 0.01 6 6 0.00 0.00 0.00 -0.05 0.01 0.01 -0.01 0.00 0.00 7 1 0.01 0.01 0.00 -0.34 -0.42 0.13 0.40 0.49 -0.15 8 1 0.00 0.00 0.00 -0.06 0.16 -0.02 0.10 -0.25 0.04 9 1 0.00 0.00 0.00 -0.04 -0.05 0.02 -0.05 -0.07 0.02 10 1 0.00 -0.01 0.00 -0.18 0.47 -0.07 -0.25 0.64 -0.10 11 1 -0.01 0.00 0.00 0.62 -0.11 -0.06 0.08 -0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.67 0.52 0.34 0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.03 0.01 0.28 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 0.25 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3209.9332 3219.0000 3250.6428 Red. masses -- 1.0939 1.0959 1.0931 Frc consts -- 6.6409 6.6905 6.8052 IR Inten -- 27.6847 8.2747 1.8028 Raman Activ -- 90.3352 187.4933 76.5852 Depolar (P) -- 0.2464 0.1253 0.2114 Depolar (U) -- 0.3954 0.2226 0.3491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 2 6 -0.01 0.04 -0.01 0.03 -0.07 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.06 0.02 5 6 -0.01 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 6 6 -0.06 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.17 -0.05 0.28 0.35 -0.11 -0.01 -0.01 0.00 8 1 0.18 -0.44 0.06 -0.31 0.75 -0.11 0.00 0.00 0.00 9 1 0.06 0.07 -0.02 0.02 0.03 -0.01 0.61 0.74 -0.23 10 1 0.16 -0.43 0.06 0.05 -0.14 0.02 -0.05 0.13 -0.02 11 1 0.69 -0.12 -0.07 0.30 -0.05 -0.03 -0.03 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 492.503362229.587172581.22722 X 0.99989 -0.01295 -0.00769 Y 0.01270 0.99943 -0.03142 Z 0.00809 0.03132 0.99948 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17586 0.03885 0.03356 Rotational constants (GHZ): 3.66442 0.80945 0.69918 Zero-point vibrational energy 374216.3 (Joules/Mol) 89.43984 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.97 97.84 133.69 195.08 384.78 (Kelvin) 472.74 547.92 607.84 735.84 773.19 849.62 904.24 970.93 1010.12 1100.05 1177.50 1209.35 1308.45 1350.62 1383.61 1421.82 1469.03 1483.25 1518.55 1545.33 1596.77 1713.26 1726.94 1780.17 1796.14 1936.99 1963.29 2047.18 2157.91 2162.74 2164.96 2218.26 2377.03 2387.44 2662.54 4420.77 4510.52 4582.88 4586.95 4600.79 4618.37 4631.42 4676.94 Zero-point correction= 0.142531 (Hartree/Particle) Thermal correction to Energy= 0.151548 Thermal correction to Enthalpy= 0.152493 Thermal correction to Gibbs Free Energy= 0.106996 Sum of electronic and zero-point Energies= -459.983017 Sum of electronic and thermal Energies= -459.974000 Sum of electronic and thermal Enthalpies= -459.973056 Sum of electronic and thermal Free Energies= -460.018553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.098 32.962 95.756 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.429 Vibrational 93.321 27.001 25.691 Vibration 1 0.594 1.984 5.793 Vibration 2 0.598 1.969 4.210 Vibration 3 0.602 1.954 3.598 Vibration 4 0.613 1.918 2.865 Vibration 5 0.673 1.733 1.613 Vibration 6 0.712 1.618 1.267 Vibration 7 0.751 1.511 1.036 Vibration 8 0.785 1.421 0.884 Vibration 9 0.867 1.225 0.630 Vibration 10 0.892 1.167 0.571 Vibration 11 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.610013D-49 -49.214661 -113.320945 Total V=0 0.221371D+17 16.345121 37.636031 Vib (Bot) 0.162274D-62 -62.789752 -144.578747 Vib (Bot) 1 0.677505D+01 0.830913 1.913247 Vib (Bot) 2 0.303370D+01 0.481972 1.109783 Vib (Bot) 3 0.221165D+01 0.344716 0.793738 Vib (Bot) 4 0.150139D+01 0.176493 0.406389 Vib (Bot) 5 0.723584D+00 -0.140511 -0.323539 Vib (Bot) 6 0.569158D+00 -0.244767 -0.563598 Vib (Bot) 7 0.474500D+00 -0.323764 -0.745494 Vib (Bot) 8 0.414835D+00 -0.382124 -0.879873 Vib (Bot) 9 0.318081D+00 -0.497463 -1.145451 Vib (Bot) 10 0.295549D+00 -0.529371 -1.218922 Vib (Bot) 11 0.255324D+00 -0.592908 -1.365220 Vib (V=0) 0.588884D+03 2.770030 6.378229 Vib (V=0) 1 0.729348D+01 0.862935 1.986980 Vib (V=0) 2 0.357463D+01 0.553231 1.273861 Vib (V=0) 3 0.276746D+01 0.442082 1.017931 Vib (V=0) 4 0.208245D+01 0.318576 0.733547 Vib (V=0) 5 0.137953D+01 0.139731 0.321743 Vib (V=0) 6 0.125759D+01 0.099539 0.229196 Vib (V=0) 7 0.118931D+01 0.075296 0.173374 Vib (V=0) 8 0.114968D+01 0.060578 0.139487 Vib (V=0) 9 0.109260D+01 0.038461 0.088561 Vib (V=0) 10 0.108082D+01 0.033752 0.077718 Vib (V=0) 11 0.106142D+01 0.025887 0.059606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623756D+08 7.795015 17.948684 Rotational 0.602666D+06 5.780076 13.309118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000571 0.000000959 -0.000000420 2 6 -0.000001202 0.000000485 0.000000203 3 6 -0.000003857 0.000000458 -0.000000107 4 6 0.000002163 0.000000181 -0.000001173 5 6 -0.000000183 0.000000877 -0.000000930 6 6 -0.000000163 0.000002403 -0.000002053 7 1 -0.000001535 0.000001896 -0.000000779 8 1 -0.000001392 0.000000309 0.000000308 9 1 0.000000722 0.000000236 -0.000000804 10 1 0.000001406 0.000001517 -0.000002132 11 1 -0.000000143 0.000002423 -0.000002275 12 8 0.000002941 -0.000002200 0.000001559 13 6 -0.000000189 -0.000002091 0.000001714 14 8 0.000000817 0.000000844 -0.000000450 15 6 0.000000682 -0.000001650 0.000000411 16 1 0.000000557 -0.000003047 0.000003210 17 1 0.000001136 -0.000000918 0.000002187 18 1 -0.000001189 -0.000002682 0.000001532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001562 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000001( 19) 0.000000( 37) 2 C -0.000001( 2) 0.000000( 20) 0.000000( 38) 3 C -0.000004( 3) 0.000000( 21) 0.000000( 39) 4 C 0.000002( 4) 0.000000( 22) -0.000001( 40) 5 C 0.000000( 5) 0.000001( 23) -0.000001( 41) 6 C 0.000000( 6) 0.000002( 24) -0.000002( 42) 7 H -0.000002( 7) 0.000002( 25) -0.000001( 43) 8 H -0.000001( 8) 0.000000( 26) 0.000000( 44) 9 H 0.000001( 9) 0.000000( 27) -0.000001( 45) 10 H 0.000001( 10) 0.000002( 28) -0.000002( 46) 11 H 0.000000( 11) 0.000002( 29) -0.000002( 47) 12 O 0.000003( 12) -0.000002( 30) 0.000002( 48) 13 C 0.000000( 13) -0.000002( 31) 0.000002( 49) 14 O 0.000001( 14) 0.000001( 32) 0.000000( 50) 15 C 0.000001( 15) -0.000002( 33) 0.000000( 51) 16 H 0.000001( 16) -0.000003( 34) 0.000003( 52) 17 H 0.000001( 17) -0.000001( 35) 0.000002( 53) 18 H -0.000001( 18) -0.000003( 36) 0.000002( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000003857 RMS 0.000001562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00014 0.00053 0.00109 0.00345 0.01242 Eigenvalues --- 0.01540 0.01735 0.02863 0.02934 0.03236 Eigenvalues --- 0.04858 0.05177 0.05370 0.05644 0.06457 Eigenvalues --- 0.06717 0.07925 0.08775 0.09546 0.10230 Eigenvalues --- 0.10773 0.10864 0.13630 0.18372 0.18523 Eigenvalues --- 0.19606 0.20214 0.22896 0.24801 0.27139 Eigenvalues --- 0.28446 0.38664 0.43099 0.45926 0.57889 Eigenvalues --- 0.68170 0.69200 0.77332 0.78217 0.82997 Eigenvalues --- 0.86236 0.90508 1.02433 1.09089 1.13954 Eigenvalues --- 1.27645 1.32044 1.73266 Angle between quadratic step and forces= 76.98 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000006 0.000023 0.000003 0.000007 0.000003 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.30763 0.00000 0.00000 -0.00010 -0.00008 -4.30770 Y1 -2.73029 0.00000 0.00000 0.00000 -0.00002 -2.73031 Z1 0.53976 0.00000 0.00000 0.00024 0.00030 0.54006 X2 -1.67869 0.00000 0.00000 -0.00009 -0.00007 -1.67875 Y2 -2.78052 0.00000 0.00000 -0.00003 -0.00003 -2.78055 Z2 0.35829 0.00000 0.00000 0.00049 0.00052 0.35882 X3 -0.38772 0.00000 0.00000 0.00000 0.00000 -0.38772 Y3 -0.59069 0.00000 0.00000 -0.00011 -0.00011 -0.59080 Z3 -0.33095 0.00000 0.00000 0.00036 0.00038 -0.33057 X4 -1.67689 0.00000 0.00000 0.00006 0.00005 -1.67684 Y4 1.64874 0.00000 0.00000 -0.00016 -0.00017 1.64857 Z4 -0.85173 0.00000 0.00000 -0.00002 0.00002 -0.85172 X5 -4.30708 0.00000 0.00000 0.00004 0.00003 -4.30705 Y5 1.67281 0.00000 0.00000 -0.00014 -0.00016 1.67265 Z5 -0.65463 0.00000 0.00000 -0.00026 -0.00020 -0.65483 X6 -5.62921 0.00000 0.00000 -0.00005 -0.00004 -5.62924 Y6 -0.50273 0.00000 0.00000 -0.00005 -0.00007 -0.50281 Z6 0.03830 0.00000 0.00000 -0.00014 -0.00007 0.03823 X7 -5.31828 0.00000 0.00000 -0.00017 -0.00013 -5.31841 Y7 -4.43576 0.00000 0.00000 0.00007 0.00005 -4.43572 Z7 1.07428 0.00000 0.00000 0.00033 0.00039 1.07467 X8 -0.61174 0.00000 0.00000 -0.00014 -0.00010 -0.61184 Y8 -4.49183 0.00000 0.00000 0.00001 0.00001 -4.49182 Z8 0.73345 0.00000 0.00000 0.00078 0.00081 0.73425 X9 -0.64843 0.00000 0.00000 0.00010 0.00007 -0.64836 Y9 3.33670 0.00000 0.00000 -0.00022 -0.00022 3.33648 Z9 -1.37843 0.00000 0.00000 -0.00011 -0.00008 -1.37851 X10 -5.32410 0.00000 0.00000 0.00010 0.00007 -5.32402 Y10 3.41224 0.00000 0.00000 -0.00018 -0.00020 3.41203 Z10 -1.04974 0.00000 0.00000 -0.00058 -0.00051 -1.05026 X11 -7.67642 0.00000 0.00000 -0.00006 -0.00005 -7.67647 Y11 -0.46236 0.00000 0.00000 0.00000 -0.00004 -0.46240 Z11 0.18388 0.00000 0.00000 -0.00036 -0.00028 0.18360 X12 2.22593 0.00000 0.00000 0.00003 0.00003 2.22597 Y12 -0.83943 0.00000 0.00000 -0.00026 -0.00024 -0.83968 Z12 -0.61897 0.00000 0.00000 0.00071 0.00071 -0.61826 X13 3.85609 0.00000 0.00000 0.00005 0.00005 3.85614 Y13 0.93975 0.00000 0.00000 0.00010 0.00013 0.93988 Z13 0.32411 0.00000 0.00000 -0.00004 -0.00005 0.32406 X14 3.21550 0.00000 0.00000 0.00010 0.00011 3.21561 Y14 2.82245 0.00000 0.00000 0.00066 0.00069 2.82313 Z14 1.43610 0.00000 0.00000 -0.00095 -0.00095 1.43515 X15 6.54118 0.00000 0.00000 0.00002 0.00002 6.54120 Y15 0.16160 0.00000 0.00000 -0.00003 0.00002 0.16162 Z15 -0.24417 0.00000 0.00000 -0.00003 -0.00005 -0.24423 X16 7.83502 0.00000 0.00000 0.00028 0.00028 7.83530 Y16 1.58926 0.00000 0.00000 -0.00230 -0.00225 1.58701 Z16 0.48596 0.00000 0.00000 0.00395 0.00392 0.48988 X17 6.80248 0.00000 0.00000 0.00110 0.00109 6.80357 Y17 -0.05322 0.00000 0.00000 0.00489 0.00494 -0.04828 Z17 -2.28542 0.00000 0.00000 -0.00044 -0.00047 -2.28588 X18 6.94971 0.00000 0.00000 -0.00138 -0.00136 6.94836 Y18 -1.67107 0.00000 0.00000 -0.00236 -0.00231 -1.67338 Z18 0.62516 0.00000 0.00000 -0.00435 -0.00438 0.62078 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004939 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-9.414209D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. 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0386,-0.00000046,0.00000011,-0.00000216,-0.00000018,0.00000117,0.00000 018,-0.00000088,0.00000093,0.00000016,-0.00000240,0.00000205,0.0000015 3,-0.00000190,0.00000078,0.00000139,-0.00000031,-0.00000031,-0.0000007 2,-0.00000024,0.00000080,-0.00000141,-0.00000152,0.00000213,0.00000014 ,-0.00000242,0.00000227,-0.00000294,0.00000220,-0.00000156,0.00000019, 0.00000209,-0.00000171,-0.00000082,-0.00000084,0.00000045,-0.00000068, 0.00000165,-0.00000041,-0.00000056,0.00000305,-0.00000321,-0.00000114, 0.00000092,-0.00000219,0.00000119,0.00000268,-0.00000153|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 1 hours 39 minutes 34.0 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:42:34 2010.